<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-12-17T11:12:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.00000026"
                        xFract="0.00000002"
                        y3="0.00000009"
                        yFract="0.00000001"
                        z3="0.01026093"
                        zFract="0.00038524"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.8409251"
                        xFract="0.33333312"
                        y3="0.73918512"
                        yFract="0.08333312"
                        z3="14.62534692"
                        zFract="0.54909935"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.12123471"
                        xFract="0.33333314"
                        y3="2.95674606"
                        yFract="0.33333311"
                        z3="14.62534665"
                        zFract="0.54909934"/>
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                        id="a4"
                        x3="3.8409293"
                        xFract="0.25000006"
                        y3="2.21756156"
                        yFract="0.25000006"
                        z3="12.54401296"
                        zFract="0.47095699"/>
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                        id="a5"
                        x3="2.56061979"
                        xFract="0.25000006"
                        y3="0.00000044"
                        yFract="0.00000005"
                        z3="12.54401296"
                        zFract="0.47095699"/>
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                        id="a6"
                        x3="1.28031038"
                        xFract="0.00000006"
                        y3="2.21756156"
                        yFract="0.25000006"
                        z3="12.54401323"
                        zFract="0.470957"/>
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                        id="a7"
                        x3="0.00000092"
                        xFract="0.00000006"
                        y3="0.00000053"
                        yFract="0.00000006"
                        z3="12.54401296"
                        zFract="0.47095699"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.40155333"
                        xFract="0.41666706"
                        y3="3.69593854"
                        yFract="0.41666706"
                        z3="10.46054286"
                        zFract="0.39273443"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.12124383"
                        xFract="0.41666706"
                        y3="1.47837742"
                        yFract="0.16666705"
                        z3="10.46054286"
                        zFract="0.39273443"/>
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                        id="a10"
                        x3="3.84093432"
                        xFract="0.16666705"
                        y3="3.69593854"
                        yFract="0.41666706"
                        z3="10.46054286"
                        zFract="0.39273443"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.56062496"
                        xFract="0.16666706"
                        y3="1.47837751"
                        yFract="0.16666706"
                        z3="10.46054286"
                        zFract="0.39273443"/>
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                        id="a12"
                        x3="1.28030941"
                        xFract="0.08333333"
                        y3="0.73918698"
                        yFract="0.08333333"
                        z3="8.36294628"
                        zFract="0.3139815"/>
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                        id="a13"
                        x3="2.56061887"
                        xFract="0.08333333"
                        y3="2.95674801"
                        yFract="0.33333333"
                        z3="8.36294628"
                        zFract="0.3139815"/>
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                        id="a14"
                        x3="3.84092832"
                        xFract="0.33333333"
                        y3="0.73918698"
                        yFract="0.08333333"
                        z3="8.36294628"
                        zFract="0.3139815"/>
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                        id="a15"
                        x3="5.12123778"
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                        y3="2.95674801"
                        yFract="0.33333333"
                        z3="8.36294628"
                        zFract="0.3139815"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.84092838"
                        xFract="0.2500"
                        y3="2.21756103"
                        yFract="0.2500"
                        z3="6.27220984"
                        zFract="0.23548613"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.56061892"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.27220984"
                        zFract="0.23548613"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.28030946"
                        xFract="0.0000"
                        y3="2.21756103"
                        yFract="0.2500"
                        z3="6.27220984"
                        zFract="0.23548613"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.27220984"
                        zFract="0.23548613"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.40155385"
                        xFract="0.4166671"
                        y3="3.69593872"
                        yFract="0.41666708"
                        z3="4.17510148"
                        zFract="0.15675153"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.12124439"
                        xFract="0.41666709"
                        y3="1.47837786"
                        yFract="0.1666671"
                        z3="4.17510174"
                        zFract="0.15675154"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.84093483"
                        xFract="0.16666709"
                        y3="3.69593872"
                        yFract="0.41666708"
                        z3="4.17510148"
                        zFract="0.15675153"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.56062542"
                        xFract="0.16666708"
                        y3="1.47837795"
                        yFract="0.16666711"
                        z3="4.17510174"
                        zFract="0.15675154"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="1.28030367"
                        xFract="0.08333296"
                        y3="0.73918361"
                        yFract="0.08333295"
                        z3="2.09000796"
                        zFract="0.07846802"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.56061308"
                        xFract="0.08333295"
                        y3="2.95674473"
                        yFract="0.33333296"
                        z3="2.09000796"
                        zFract="0.07846802"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84092259"
                        xFract="0.33333296"
                        y3="0.73918361"
                        yFract="0.08333295"
                        z3="2.09000796"
                        zFract="0.07846802"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.1212321"
                        xFract="0.33333296"
                        y3="2.95674473"
                        yFract="0.33333296"
                        z3="2.09000796"
                        zFract="0.07846802"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.84092853"
                        xFract="0.25000001"
                        y3="2.21756112"
                        yFract="0.25000001"
                        z3="0.01026093"
                        zFract="0.00038524"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.56061907"
                        xFract="0.25000001"
                        y3="0.00000009"
                        yFract="0.00000001"
                        z3="0.01026066"
                        zFract="0.00038523"/>
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                        id="a30"
                        x3="1.28030971"
                        xFract="0.00000002"
                        y3="2.21756112"
                        yFract="0.25000001"
                        z3="0.01026119"
                        zFract="0.00038525"/>
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                        id="a31"
                        x3="2.56061559"
                        xFract="0.08333312"
                        y3="2.95674606"
                        yFract="0.33333311"
                        z3="14.62534639"
                        zFract="0.54909933"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.28030613"
                        xFract="0.08333311"
                        y3="0.73918521"
                        yFract="0.08333313"
                        z3="14.62534665"
                        zFract="0.54909934"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.56061917"
                        xFract="0.00000002"
                        y3="4.43512215"
                        yFract="0.50000001"
                        z3="0.01026093"
                        zFract="0.00038524"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.40154401"
                        xFract="0.33333312"
                        y3="5.17430718"
                        yFract="0.58333312"
                        z3="14.62534692"
                        zFract="0.54909935"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.68185363"
                        xFract="0.33333314"
                        y3="7.39186812"
                        yFract="0.83333311"
                        z3="14.62534665"
                        zFract="0.54909934"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.40154821"
                        xFract="0.25000006"
                        y3="6.65268363"
                        yFract="0.75000006"
                        z3="12.54401296"
                        zFract="0.47095699"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.1212387"
                        xFract="0.25000006"
                        y3="4.43512251"
                        yFract="0.50000005"
                        z3="12.54401296"
                        zFract="0.47095699"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.8409293"
                        xFract="0.00000006"
                        y3="6.65268363"
                        yFract="0.75000006"
                        z3="12.54401323"
                        zFract="0.470957"/>
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                        id="a39"
                        x3="2.56061984"
                        xFract="0.00000006"
                        y3="4.43512259"
                        yFract="0.50000006"
                        z3="12.54401296"
                        zFract="0.47095699"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.96217225"
                        xFract="0.41666706"
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                        yFract="0.91666706"
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                        id="a41"
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                        yFract="0.91666706"
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                        id="a43"
                        x3="5.12124388"
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                        y3="5.91349957"
                        yFract="0.66666706"
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                        id="a44"
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                        id="a46"
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                        id="a50"
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                        id="a51"
                        x3="2.56061892"
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                        id="a52"
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                        id="a55"
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                        id="a62"
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                        id="a63"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;s4s5;s5s6;;s4s8;s4s8s9;s4s5s6s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s1s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s26s27;s1s24s26s28;s1s24s25s28s29;s2s3s4s6;s2s5s6s7s31;s25s28s30;s3;s34;s34s35;s3s4s8s10s34s36;s36s37;s4s6s10s31s37s38;;s8s36s40;s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s27s28s33s56s58s60;s33s56s57s60s61;s34s35s36s38;s3s31s34s37s38s39s63;s26s28s29;;s66;s66s67;s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;;s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;s89s90s91;s65s88s90s92;s27s28s61s65s88s89s92s93;s3s34s66s67s68s70;s2s3s66s69s70s71s95;s58s60s61s89s92s94;s67;s98;s98s99;s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s95s101s102;;s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s118s121s122;s121s122s123;s91s92s97s120s122s124;s59s60s97s120s121s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">300.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1408.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">128</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.01026"
                           zFract="0.00038521"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.12123"
                           xFract="0.33333246"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40155"
                           xFract="0.41666665"
                           y3="3.69594"
                           yFract="0.41666722"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12124"
                           xFract="0.41666654"
                           y3="1.47838"
                           yFract="0.16666734"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84093"
                           xFract="0.16666655"
                           y3="3.69594"
                           yFract="0.41666722"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56062"
                           xFract="0.16666644"
                           y3="1.47838"
                           yFract="0.16666734"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40155"
                           xFract="0.41666665"
                           y3="3.69594"
                           yFract="0.41666722"
                           z3="4.1751"
                           zFract="0.15675147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12124"
                           xFract="0.41666654"
                           y3="1.47838"
                           yFract="0.16666734"
                           z3="4.1751"
                           zFract="0.15675147"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84093"
                           xFract="0.16666655"
                           y3="3.69594"
                           yFract="0.41666722"
                           z3="4.1751"
                           zFract="0.15675147"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56063"
                           xFract="0.16666741"
                           y3="1.47838"
                           yFract="0.16666734"
                           z3="4.1751"
                           zFract="0.15675147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.2803"
                           xFract="0.08333281"
                           y3="0.73918"
                           yFract="0.08333254"
                           z3="2.09001"
                           zFract="0.0784681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.56061"
                           xFract="0.08333292"
                           y3="2.95674"
                           yFract="0.33333243"
                           z3="2.09001"
                           zFract="0.0784681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.84092"
                           xFract="0.33333291"
                           y3="0.73918"
                           yFract="0.08333254"
                           z3="2.09001"
                           zFract="0.0784681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12123"
                           xFract="0.33333302"
                           y3="2.95674"
                           yFract="0.33333243"
                           z3="2.09001"
                           zFract="0.0784681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="0.01026"
                           zFract="0.00038521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.01026"
                           zFract="0.00038521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="0.01026"
                           zFract="0.00038521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="0.01026"
                           zFract="0.00038521"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.40154"
                           xFract="0.33333257"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.68185"
                           xFract="0.33333268"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="12.54401"
                           zFract="0.47095688"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.96217"
                           xFract="0.41666687"
                           y3="8.13106"
                           yFract="0.91666699"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.68186"
                           xFract="0.41666676"
                           y3="5.9135"
                           yFract="0.66666711"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.40155"
                           xFract="0.16666677"
                           y3="8.13106"
                           yFract="0.91666699"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.12124"
                           xFract="0.16666666"
                           y3="5.9135"
                           yFract="0.66666711"
                           z3="10.46054"
                           zFract="0.39273432"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.41666687"
                           y3="8.13106"
                           yFract="0.91666699"
                           z3="4.1751"
                           zFract="0.15675147"/>
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                           x3="7.68186"
                           xFract="0.41666676"
                           y3="5.9135"
                           yFract="0.66666711"
                           z3="4.1751"
                           zFract="0.15675147"/>
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                           xFract="0.16666677"
                           y3="8.13106"
                           yFract="0.91666699"
                           z3="4.1751"
                           zFract="0.15675147"/>
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                           xFract="0.16666666"
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                           yFract="0.66666711"
                           z3="4.1751"
                           zFract="0.15675147"/>
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                           x3="3.84092"
                           xFract="0.08333246"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="2.09001"
                           zFract="0.0784681"/>
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                           xFract="0.08333257"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="2.09001"
                           zFract="0.0784681"/>
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                           xFract="0.33333257"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="2.09001"
                           zFract="0.0784681"/>
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                           xFract="0.33333268"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="2.09001"
                           zFract="0.0784681"/>
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                           yFract="0.74999965"
                           z3="0.01026"
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                           y3="4.43512"
                           yFract="0.49999977"
                           z3="0.01026"
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                           xFract="0.00000033"
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                           xFract="0.08333257"
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                           zFract="0.54909947"/>
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                           yFract="0.0000"
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                           xFract="0.58333354"
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                           z3="8.36295"
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                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
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                           xFract="0.75000032"
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                           yFract="0.0000"
                           z3="6.27221"
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                           xFract="0.50000032"
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                           zFract="0.23548614"/>
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                           zFract="0.23548614"/>
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                           yFract="0.41666722"
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                           yFract="0.49999977"
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                           xFract="0.91666709"
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                           xFract="0.66666687"
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                           xFract="0.58333376"
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                           xFract="0.83333376"
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                           xFract="0.83333289"
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                           xFract="0.50000043"
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                           yFract="0.49999977"
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                           xFract="0.91666709"
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                           yFract="0.91666699"
                           z3="4.1751"
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                           yFract="0.66666711"
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                           xFract="0.66666698"
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                           xFract="0.66666687"
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                           xFract="0.58333267"
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                           yFract="0.58333344"
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                           xFract="0.58333279"
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                           yFract="0.83333332"
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                           xFract="0.83333278"
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                           yFract="0.58333344"
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                           yFract="0.74999965"
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                           yFract="0.83333332"
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
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                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
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                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
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                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.12343"
                           xFract="0.00026837"
                           y3="8.86928"
                           yFract="0.99989131"
                           z3="0.00077"
                           zFract="0.00002891"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84094"
                           xFract="0.33346789"
                           y3="0.73682"
                           yFract="0.08306648"
                           z3="14.6289"
                           zFract="0.54923275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.11014"
                           xFract="0.33248308"
                           y3="2.95261"
                           yFract="0.33286683"
                           z3="14.62836"
                           zFract="0.54921247"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83615"
                           xFract="0.2491305"
                           y3="2.22471"
                           yFract="0.25080595"
                           z3="12.53589"
                           zFract="0.47065202"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.5569"
                           xFract="0.24940355"
                           y3="0.00414"
                           yFract="0.00046673"
                           z3="12.53291"
                           zFract="0.47054014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29102"
                           xFract="0.00147528"
                           y3="2.20994"
                           yFract="0.24914083"
                           z3="12.53934"
                           zFract="0.47078155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24164"
                           xFract="0.99972112"
                           y3="0.0035"
                           yFract="0.00039458"
                           z3="12.54676"
                           zFract="0.47106013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39813"
                           xFract="0.41609995"
                           y3="3.70007"
                           yFract="0.41713283"
                           z3="10.4568"
                           zFract="0.39259391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12021"
                           xFract="0.41628865"
                           y3="1.4833"
                           yFract="0.167222"
                           z3="10.45283"
                           zFract="0.39244486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84985"
                           xFract="0.16726235"
                           y3="3.70082"
                           yFract="0.41721738"
                           z3="10.46196"
                           zFract="0.39278764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54832"
                           xFract="0.16578685"
                           y3="1.47268"
                           yFract="0.16602474"
                           z3="10.46158"
                           zFract="0.39277337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40314"
                           xFract="0.41720688"
                           y3="3.68911"
                           yFract="0.41589723"
                           z3="4.17131"
                           zFract="0.15660918"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11399"
                           xFract="0.41571407"
                           y3="1.48272"
                           yFract="0.16715662"
                           z3="4.17246"
                           zFract="0.15665236"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84383"
                           xFract="0.16736624"
                           y3="3.68855"
                           yFract="0.4158341"
                           z3="4.17913"
                           zFract="0.15690278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56584"
                           xFract="0.16710618"
                           y3="1.47962"
                           yFract="0.16680713"
                           z3="4.17685"
                           zFract="0.15681718"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.28206"
                           xFract="0.08370024"
                           y3="0.73571"
                           yFract="0.08294135"
                           z3="2.09462"
                           zFract="0.07864118"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54949"
                           xFract="0.08227881"
                           y3="2.95618"
                           yFract="0.33326929"
                           z3="2.0852"
                           zFract="0.07828751"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8518"
                           xFract="0.33446167"
                           y3="0.7380"
                           yFract="0.08319951"
                           z3="2.09936"
                           zFract="0.07881914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12958"
                           xFract="0.33390925"
                           y3="2.96098"
                           yFract="0.33381043"
                           z3="2.09262"
                           zFract="0.07856609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84282"
                           xFract="0.24970392"
                           y3="2.22609"
                           yFract="0.25096153"
                           z3="0.01188"
                           zFract="0.00044603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.56594"
                           xFract="0.25045976"
                           y3="0.00106"
                           yFract="0.0001195"
                           z3="0.00488"
                           zFract="0.00018322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52307"
                           xFract="0.99950759"
                           y3="2.22679"
                           yFract="0.25104044"
                           z3="0.01304"
                           zFract="0.00048958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56878"
                           xFract="0.08440227"
                           y3="2.95192"
                           yFract="0.33278904"
                           z3="14.6036"
                           zFract="0.54828288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26919"
                           xFract="0.08190651"
                           y3="0.74524"
                           yFract="0.08401573"
                           z3="14.61924"
                           zFract="0.54887007"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.57176"
                           xFract="0.00056024"
                           y3="4.44448"
                           yFract="0.50105498"
                           z3="0.01303"
                           zFract="0.0004892"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.39152"
                           xFract="0.33239769"
                           y3="5.17354"
                           yFract="0.58324663"
                           z3="14.62807"
                           zFract="0.54920159"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.67867"
                           xFract="0.33334125"
                           y3="7.38621"
                           yFract="0.83269523"
                           z3="14.63414"
                           zFract="0.54942948"/>
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                           xFract="0.25112112"
                           y3="6.64714"
                           yFract="0.74937509"
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                           zFract="0.47079544"/>
                     <atom elementType="Cu"
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                           xFract="0.24999548"
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                           yFract="0.49991183"
                           z3="12.54061"
                           zFract="0.47082923"/>
                     <atom elementType="Cu"
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                           xFract="0.99951541"
                           y3="6.65625"
                           yFract="0.75040212"
                           z3="12.55573"
                           zFract="0.4713969"/>
                     <atom elementType="Cu"
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                           x3="2.56402"
                           xFract="0.00066024"
                           y3="4.4293"
                           yFract="0.49934364"
                           z3="12.54143"
                           zFract="0.47086001"/>
                     <atom elementType="Cu"
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                           xFract="0.41665598"
                           y3="8.13037"
                           yFract="0.9165892"
                           z3="10.46278"
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                     <atom elementType="Cu"
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                           xFract="0.41548738"
                           y3="5.9166"
                           yFract="0.66701659"
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                     <atom elementType="Cu"
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                           xFract="0.16725748"
                           y3="8.12401"
                           yFract="0.9158722"
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                     <atom elementType="Cu"
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                           x3="5.12877"
                           xFract="0.16741029"
                           y3="5.91335"
                           yFract="0.6666502"
                           z3="10.45575"
                           zFract="0.39255449"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.41743183"
                           y3="8.12201"
                           yFract="0.91564673"
                           z3="4.17021"
                           zFract="0.15656788"/>
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                           xFract="0.41712197"
                           y3="5.90946"
                           yFract="0.66621165"
                           z3="4.18316"
                           zFract="0.15705408"/>
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                           xFract="0.16621579"
                           y3="8.1273"
                           yFract="0.9162431"
                           z3="4.17605"
                           zFract="0.15678714"/>
                     <atom elementType="Cu"
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                           xFract="0.16629736"
                           y3="5.9103"
                           yFract="0.66630635"
                           z3="4.18458"
                           zFract="0.1571074"/>
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                           xFract="0.08447709"
                           y3="5.1698"
                           yFract="0.582825"
                           z3="2.08151"
                           zFract="0.07814897"/>
                     <atom elementType="Cu"
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                           xFract="0.0833684"
                           y3="7.38273"
                           yFract="0.83230291"
                           z3="2.09026"
                           zFract="0.07847748"/>
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                           x3="6.39438"
                           xFract="0.33285279"
                           y3="5.17042"
                           yFract="0.58289489"
                           z3="2.09073"
                           zFract="0.07849513"/>
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                           xFract="0.33315271"
                           y3="7.38616"
                           yFract="0.8326896"
                           z3="2.08247"
                           zFract="0.07818501"/>
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                           xFract="0.25058088"
                           y3="6.65061"
                           yFract="0.74976629"
                           z3="0.01446"
                           zFract="0.00054289"/>
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                           xFract="0.25140113"
                           y3="4.42248"
                           yFract="0.49857478"
                           z3="0.00748"
                           zFract="0.00028083"/>
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                           xFract="0.99963183"
                           y3="6.64788"
                           yFract="0.74945852"
                           z3="0.00133"
                           zFract="0.00004993"/>
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                           xFract="0.08347804"
                           y3="7.39284"
                           yFract="0.83344268"
                           z3="14.63208"
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                           xFract="0.08390233"
                           y3="5.17461"
                           yFract="0.58336726"
                           z3="14.62668"
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                           xFract="0.50086731"
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                           yFract="0.99924646"
                           z3="0.01424"
                           zFract="0.00053463"/>
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                           y3="0.73471"
                           yFract="0.08282861"
                           z3="14.63106"
                           zFract="0.54931384"/>
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                           yFract="0.3323922"
                           z3="14.62277"
                           zFract="0.5490026"/>
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                           xFract="0.75013492"
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                           yFract="0.24974848"
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                           yFract="0.0000124"
                           z3="12.54992"
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                           xFract="0.49932382"
                           y3="2.2244"
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                           yFract="0.00121868"
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                           yFract="0.41581606"
                           z3="10.45144"
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                           yFract="0.16696835"
                           z3="10.4704"
                           zFract="0.39310451"/>
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                           xFract="0.66490922"
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                           yFract="0.41808319"
                           z3="10.46759"
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                           yFract="0.16608224"
                           z3="10.4625"
                           zFract="0.39280791"/>
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                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.58333354"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.91802499"
                           y3="3.68643"
                           yFract="0.4155951"
                           z3="4.18026"
                           zFract="0.1569452"/>
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                           yFract="0.16583422"
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                           zFract="0.15679277"/>
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                           y3="3.69781"
                           yFract="0.41687804"
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                           zFract="0.15659792"/>
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                           xFract="0.66661027"
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                           yFract="0.16599318"
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                           xFract="0.58351154"
                           y3="0.73894"
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                           yFract="0.33312386"
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                           yFract="0.0834667"
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                           xFract="0.83367835"
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                           yFract="0.33296829"
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                           y3="2.22083"
                           yFract="0.25036853"
                           z3="0.0152"
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                           xFract="0.74996755"
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                           yFract="0.9995407"
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                           yFract="0.25110921"
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                           yFract="0.33221295"
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                           zFract="0.54921623"/>
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                           xFract="0.58325729"
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                           yFract="0.08237879"
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                           yFract="0.49968636"
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                           xFract="0.83314221"
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                           xFract="0.8327517"
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                           yFract="0.83316985"
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                           yFract="0.75109432"
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                           xFract="0.75131588"
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                           yFract="0.49938423"
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                           zFract="0.47122682"/>
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                           y3="6.65212"
                           yFract="0.74993652"
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                           xFract="0.49892489"
                           y3="4.44606"
                           yFract="0.5012331"
                           z3="12.54425"
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                           xFract="0.91675424"
                           y3="8.13109"
                           yFract="0.91667037"
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                           xFract="0.91694387"
                           y3="5.91271"
                           yFract="0.66657805"
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                           xFract="0.66704713"
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                           yFract="0.91681468"
                           z3="10.4569"
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                           xFract="0.66567461"
                           y3="5.91283"
                           yFract="0.66659157"
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                           xFract="0.58333376"
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                           xFract="0.83333376"
                           y3="5.17431"
                           yFract="0.58333344"
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                           xFract="0.83333289"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.75000065"
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                           z3="6.27221"
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                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.50000054"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.91665506"
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                           yFract="0.9158846"
                           z3="4.17895"
                           zFract="0.15689602"/>
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                           xFract="0.91671567"
                           y3="5.91636"
                           yFract="0.66698953"
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                           zFract="0.1567496"/>
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                           xFract="0.66594867"
                           y3="8.13012"
                           yFract="0.91656102"
                           z3="4.16978"
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                           xFract="0.66610556"
                           y3="5.9259"
                           yFract="0.66806504"
                           z3="4.17649"
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                           xFract="0.58298294"
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                           yFract="0.58381031"
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                           xFract="0.5845032"
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                           yFract="0.83266592"
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                           xFract="0.83387813"
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                           yFract="0.58333231"
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                           xFract="0.74965013"
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                           yFract="0.74994892"
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                           xFract="0.49958382"
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                           yFract="0.75015748"
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                           xFract="0.5832791"
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                           xFract="0.58253568"
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                           yFract="0.58418347"
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                  <bondArray>
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                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
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                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.12562"
                           xFract="0.00053687"
                           y3="8.86831"
                           yFract="0.99978195"
                           z3="26.62654"
                           zFract="0.99967651"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84089"
                           xFract="0.3335966"
                           y3="0.73445"
                           yFract="0.0827993"
                           z3="14.63239"
                           zFract="0.54936378"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09914"
                           xFract="0.33164192"
                           y3="2.94848"
                           yFract="0.33240122"
                           z3="14.63133"
                           zFract="0.54932398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83147"
                           xFract="0.24827618"
                           y3="2.23176"
                           yFract="0.25160074"
                           z3="12.52777"
                           zFract="0.47034716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.55325"
                           xFract="0.24881833"
                           y3="0.0082"
                           yFract="0.00092444"
                           z3="12.52195"
                           zFract="0.47012865"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30161"
                           xFract="0.00293423"
                           y3="2.2024"
                           yFract="0.2482908"
                           z3="12.5347"
                           zFract="0.47060734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24084"
                           xFract="0.9994508"
                           y3="0.00691"
                           yFract="0.00077901"
                           z3="12.5495"
                           zFract="0.471163"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39475"
                           xFract="0.41554109"
                           y3="3.70413"
                           yFract="0.41759054"
                           z3="10.45304"
                           zFract="0.39245274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11917"
                           xFract="0.41591203"
                           y3="1.48818"
                           yFract="0.16777216"
                           z3="10.44515"
                           zFract="0.39215651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.85864"
                           xFract="0.16784716"
                           y3="3.70567"
                           yFract="0.41776415"
                           z3="10.46328"
                           zFract="0.39283719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53617"
                           xFract="0.16491853"
                           y3="1.46704"
                           yFract="0.16538891"
                           z3="10.46249"
                           zFract="0.39280753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40474"
                           xFract="0.41774414"
                           y3="3.68235"
                           yFract="0.41513514"
                           z3="4.16764"
                           zFract="0.15647139"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10681"
                           xFract="0.41477181"
                           y3="1.4870"
                           yFract="0.16763913"
                           z3="4.16991"
                           zFract="0.15655662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84669"
                           xFract="0.16805752"
                           y3="3.68124"
                           yFract="0.41501"
                           z3="4.18313"
                           zFract="0.15705296"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57102"
                           xFract="0.16754653"
                           y3="1.48078"
                           yFract="0.16693791"
                           z3="4.17862"
                           zFract="0.15688363"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.28384"
                           xFract="0.08407187"
                           y3="0.7322"
                           yFract="0.08254564"
                           z3="2.09918"
                           zFract="0.07881238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5385"
                           xFract="0.08123795"
                           y3="2.95561"
                           yFract="0.33320503"
                           z3="2.08045"
                           zFract="0.07810917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.86258"
                           xFract="0.33558066"
                           y3="0.73682"
                           yFract="0.08306648"
                           z3="2.10862"
                           zFract="0.0791668"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.13779"
                           xFract="0.33447576"
                           y3="2.96515"
                           yFract="0.33428054"
                           z3="2.09524"
                           zFract="0.07866445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84471"
                           xFract="0.24941326"
                           y3="2.23452"
                           yFract="0.25191189"
                           z3="0.01354"
                           zFract="0.00050835"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.57124"
                           xFract="0.25091465"
                           y3="0.00217"
                           yFract="0.00024464"
                           z3="26.63474"
                           zFract="0.99998438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52337"
                           xFract="0.99901942"
                           y3="2.23597"
                           yFract="0.25207536"
                           z3="0.01581"
                           zFract="0.00059358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57686"
                           xFract="0.08546115"
                           y3="2.94713"
                           yFract="0.33224903"
                           z3="14.58195"
                           zFract="0.54747004"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25818"
                           xFract="0.08049393"
                           y3="0.75123"
                           yFract="0.08469102"
                           z3="14.61313"
                           zFract="0.54864067"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58282"
                           xFract="0.0011164"
                           y3="4.45377"
                           yFract="0.5021023"
                           z3="0.01578"
                           zFract="0.00059245"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.38155"
                           xFract="0.33146995"
                           y3="5.17273"
                           yFract="0.58315531"
                           z3="14.63076"
                           zFract="0.54930258"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.67549"
                           xFract="0.33334475"
                           y3="7.38064"
                           yFract="0.83206729"
                           z3="14.64285"
                           zFract="0.54975649"/>
                     <atom elementType="Cu"
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                           xFract="0.25222403"
                           y3="6.64169"
                           yFract="0.74876068"
                           z3="12.53551"
                           zFract="0.47063775"/>
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                           xFract="0.24998796"
                           y3="4.43359"
                           yFract="0.49982728"
                           z3="12.53724"
                           zFract="0.4707027"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.07767"
                           xFract="0.99904069"
                           y3="6.65977"
                           yFract="0.75079895"
                           z3="12.56735"
                           zFract="0.47183316"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.56738"
                           xFract="0.00131071"
                           y3="4.42358"
                           yFract="0.49869879"
                           z3="12.53882"
                           zFract="0.47076202"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.41664924"
                           y3="8.12971"
                           yFract="0.9165148"
                           z3="10.46497"
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                           xFract="0.41431679"
                           y3="5.9197"
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                           z3="10.47179"
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                     <atom elementType="Cu"
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                           x3="6.40545"
                           xFract="0.16783895"
                           y3="8.11702"
                           yFract="0.91508417"
                           z3="10.45376"
                           zFract="0.39247977"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.13617"
                           xFract="0.16813897"
                           y3="5.91324"
                           yFract="0.6666378"
                           z3="10.45097"
                           zFract="0.39237502"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           yFract="0.91463435"
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                           y3="5.90542"
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                           y3="8.12353"
                           yFract="0.91581809"
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                           y3="5.90708"
                           yFract="0.66594334"
                           z3="4.19403"
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                           xFract="0.08561391"
                           y3="5.16529"
                           yFract="0.58231655"
                           z3="2.07314"
                           zFract="0.07783472"/>
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                           xFract="0.08340029"
                           y3="7.37366"
                           yFract="0.83128039"
                           z3="2.09052"
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                           y3="5.16657"
                           yFract="0.58246086"
                           z3="2.09152"
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                           xFract="0.33297481"
                           y3="7.3805"
                           yFract="0.83205151"
                           z3="2.07505"
                           zFract="0.07790643"/>
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                           xFract="0.25115504"
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                           z3="0.01865"
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                           xFract="0.25279029"
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                           z3="0.0047"
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                           xFract="0.99926748"
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                           yFract="0.74892189"
                           z3="26.62761"
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                           yFract="0.58340221"
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                           xFract="0.50172499"
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                           xFract="0.83333365"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.91937065"
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                           yFract="0.41453425"
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                           zFract="0.15713856"/>
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                           xFract="0.91886684"
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                           zFract="0.54933149"/>
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                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;s4s5;;;s4s8;s4s8s9;s4s5s6s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s26s27;;;s2s3s4s6;s2s5s6s31;s25s28;s3;s34;s34s35;s3s4s8s10s34s36;;s4s6s10s31s37;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s27s28s33s56s58s60;;s34s35s36;s3s31s34s37s39s63;;s7;s66;s7s66s67;s7s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;;s7s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s30s84s85s86s89s90;s30s89s90s91;s65;s27s28s61s88s89s92;s3s34s66s67s68s70;s2s3s66s69s70s71s95;s58s60s61s89s92s94;s67;s38s98;s38s98s99;s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s95s101s102;s38;s38s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s59s65s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s65s93s121s122s123;s30s91s92s97s120s122s124;s59s60s65s97s120s121s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.12779"
                           xFract="0.00080341"
                           y3="8.86734"
                           yFract="0.9996726"
                           z3="26.61731"
                           zFract="0.99932998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84069"
                           xFract="0.33371236"
                           y3="0.73205"
                           yFract="0.08252873"
                           z3="14.63579"
                           zFract="0.54949143"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08833"
                           xFract="0.33081818"
                           y3="2.94437"
                           yFract="0.33193788"
                           z3="14.63424"
                           zFract="0.54943324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82697"
                           xFract="0.24745128"
                           y3="2.2386"
                           yFract="0.25237186"
                           z3="12.51963"
                           zFract="0.47004155"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54972"
                           xFract="0.24825273"
                           y3="0.01212"
                           yFract="0.00136637"
                           z3="12.51124"
                           zFract="0.46972655"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31198"
                           xFract="0.00436268"
                           y3="2.19502"
                           yFract="0.2474588"
                           z3="12.53011"
                           zFract="0.47043501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24009"
                           xFract="0.99919438"
                           y3="0.01016"
                           yFract="0.0011454"
                           z3="12.55221"
                           zFract="0.47126474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39147"
                           xFract="0.41499877"
                           y3="3.70807"
                           yFract="0.41803472"
                           z3="10.44929"
                           zFract="0.39231195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11811"
                           xFract="0.41554079"
                           y3="1.49293"
                           yFract="0.16830766"
                           z3="10.43759"
                           zFract="0.39187268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.86719"
                           xFract="0.1684136"
                           y3="3.71043"
                           yFract="0.41830078"
                           z3="10.46444"
                           zFract="0.39288075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5243"
                           xFract="0.16407079"
                           y3="1.46152"
                           yFract="0.1647666"
                           z3="10.4632"
                           zFract="0.39283419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40638"
                           xFract="0.41827798"
                           y3="3.67572"
                           yFract="0.41438769"
                           z3="4.16419"
                           zFract="0.15634187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09982"
                           xFract="0.41385655"
                           y3="1.49113"
                           yFract="0.16810473"
                           z3="4.16748"
                           zFract="0.15646539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8495"
                           xFract="0.16873434"
                           y3="3.6741"
                           yFract="0.41420506"
                           z3="4.18704"
                           zFract="0.15719975"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57613"
                           xFract="0.16798794"
                           y3="1.4818"
                           yFract="0.1670529"
                           z3="4.18041"
                           zFract="0.15695084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.28568"
                           xFract="0.08445219"
                           y3="0.72864"
                           yFract="0.0821443"
                           z3="2.10362"
                           zFract="0.07897908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.52777"
                           xFract="0.08022361"
                           y3="2.95502"
                           yFract="0.33313852"
                           z3="2.07584"
                           zFract="0.07793609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.87319"
                           xFract="0.33668306"
                           y3="0.73564"
                           yFract="0.08293346"
                           z3="2.11769"
                           zFract="0.07950732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.14576"
                           xFract="0.33502673"
                           y3="2.96918"
                           yFract="0.33473487"
                           z3="2.09787"
                           zFract="0.0787632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84656"
                           xFract="0.24912885"
                           y3="2.24277"
                           yFract="0.25284197"
                           z3="0.01527"
                           zFract="0.0005733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.57651"
                           xFract="0.25136209"
                           y3="0.00336"
                           yFract="0.00037879"
                           z3="26.62958"
                           zFract="0.99979065"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52372"
                           xFract="0.99854346"
                           y3="2.24502"
                           yFract="0.25309563"
                           z3="0.01852"
                           zFract="0.00069532"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58474"
                           xFract="0.08649655"
                           y3="2.94241"
                           yFract="0.33171691"
                           z3="14.56051"
                           zFract="0.54666509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24739"
                           xFract="0.07911129"
                           y3="0.75707"
                           yFract="0.0853494"
                           z3="14.60706"
                           zFract="0.54841278"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59371"
                           xFract="0.00166329"
                           y3="4.46293"
                           yFract="0.50313497"
                           z3="0.01846"
                           zFract="0.00069307"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.37172"
                           xFract="0.33055927"
                           y3="5.17186"
                           yFract="0.58305723"
                           z3="14.6334"
                           zFract="0.5494017"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.67231"
                           xFract="0.33333923"
                           y3="7.37523"
                           yFract="0.83145739"
                           z3="14.6514"
                           zFract="0.5500775"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.42588"
                           xFract="0.2532907"
                           y3="6.63645"
                           yFract="0.74816994"
                           z3="12.53147"
                           zFract="0.47048607"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.11973"
                           xFract="0.24997691"
                           y3="4.43292"
                           yFract="0.49975175"
                           z3="12.53395"
                           zFract="0.47057918"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.0750"
                           xFract="0.99858724"
                           y3="6.66319"
                           yFract="0.75118451"
                           z3="12.57881"
                           zFract="0.47226342"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.57064"
                           xFract="0.00194014"
                           y3="4.41806"
                           yFract="0.49807648"
                           z3="12.53618"
                           zFract="0.47066291"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.96086"
                           xFract="0.41664946"
                           y3="8.1291"
                           yFract="0.91644603"
                           z3="10.46713"
                           zFract="0.39298174"/>
                     <atom elementType="Cu"
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                           xFract="0.41316685"
                           y3="5.92278"
                           yFract="0.6677133"
                           z3="10.47713"
                           zFract="0.39335718"/>
                     <atom elementType="Cu"
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                           x3="6.40727"
                           xFract="0.16840332"
                           y3="8.11016"
                           yFract="0.9143108"
                           z3="10.45033"
                           zFract="0.39235099"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.14334"
                           xFract="0.16884181"
                           y3="5.91319"
                           yFract="0.66663216"
                           z3="10.44626"
                           zFract="0.39219819"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.96973"
                           xFract="0.41892072"
                           y3="8.10417"
                           yFract="0.91363551"
                           z3="4.16056"
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                           xFract="0.50000021"
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;s4s5;;;s4s8;s4s8s9;s4s5s6s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s26s27;;;s2s3s4s6;s2s5s6s31;s25s28;s3;s34;s34s35;s3s4s8s10s34s36;;s4s6s10s31s37;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s27s28s33s56s58s60;;s34s35s36;s3s31s34s37s39s63;;s7;s66;s7s66s67;s7s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;;s7s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s30s84s85s86s89s90;s30s89s90s91;s65;s27s28s61s88s89s92;s3s34s66s67s68s70;s2s3s66s69s70s71s95;s58s60s61s89s92s94;s67;s38s98;s38s98s99;s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s95s101s102;s38;s38s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s59s65s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s65s93s121s122s123;;s59s60s65s97s120s121s124;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.12996"
                           xFract="0.00107164"
                           y3="8.86634"
                           yFract="0.99955986"
                           z3="26.60831"
                           zFract="0.99899208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.8403"
                           xFract="0.33381182"
                           y3="0.72961"
                           yFract="0.08225365"
                           z3="14.63907"
                           zFract="0.54961457"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0778"
                           xFract="0.33002066"
                           y3="2.94028"
                           yFract="0.33147678"
                           z3="14.63706"
                           zFract="0.54953911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82275"
                           xFract="0.24667118"
                           y3="2.24513"
                           yFract="0.25310803"
                           z3="12.51144"
                           zFract="0.46973406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54638"
                           xFract="0.24771807"
                           y3="0.01582"
                           yFract="0.00178349"
                           z3="12.5009"
                           zFract="0.46933834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32202"
                           xFract="0.00574481"
                           y3="2.18789"
                           yFract="0.24665499"
                           z3="12.52559"
                           zFract="0.47026531"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23942"
                           xFract="0.99895817"
                           y3="0.01319"
                           yFract="0.00148699"
                           z3="12.55486"
                           zFract="0.47136424"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38833"
                           xFract="0.41448026"
                           y3="3.71183"
                           yFract="0.41845861"
                           z3="10.44558"
                           zFract="0.39217266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11703"
                           xFract="0.41517606"
                           y3="1.49753"
                           yFract="0.16882624"
                           z3="10.43023"
                           zFract="0.39159635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.87539"
                           xFract="0.16895152"
                           y3="3.71509"
                           yFract="0.41882613"
                           z3="10.46539"
                           zFract="0.39291641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51285"
                           xFract="0.16325559"
                           y3="1.45615"
                           yFract="0.16416121"
                           z3="10.46362"
                           zFract="0.39284996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40807"
                           xFract="0.41880656"
                           y3="3.66927"
                           yFract="0.41366054"
                           z3="4.16103"
                           zFract="0.15622323"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09307"
                           xFract="0.41297601"
                           y3="1.49506"
                           yFract="0.16854779"
                           z3="4.16523"
                           zFract="0.15638091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85223"
                           xFract="0.16938925"
                           y3="3.66721"
                           yFract="0.41342831"
                           z3="4.19082"
                           zFract="0.15734167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58112"
                           xFract="0.16843003"
                           y3="1.4826"
                           yFract="0.16714309"
                           z3="4.1822"
                           zFract="0.15701804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.2876"
                           xFract="0.08484426"
                           y3="0.72501"
                           yFract="0.08173507"
                           z3="2.10788"
                           zFract="0.07913901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.51744"
                           xFract="0.07925058"
                           y3="2.95439"
                           yFract="0.3330675"
                           z3="2.0714"
                           zFract="0.0777694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88353"
                           xFract="0.33775966"
                           y3="0.73445"
                           yFract="0.0827993"
                           z3="2.12648"
                           zFract="0.07983734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.15337"
                           xFract="0.33555326"
                           y3="2.97302"
                           yFract="0.33516778"
                           z3="2.10049"
                           zFract="0.07886156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84838"
                           xFract="0.24885615"
                           y3="2.25076"
                           yFract="0.25374273"
                           z3="0.0171"
                           zFract="0.00064201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58172"
                           xFract="0.25179635"
                           y3="0.00468"
                           yFract="0.00052761"
                           z3="26.62459"
                           zFract="0.9996033"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52413"
                           xFract="0.99808181"
                           y3="2.25392"
                           yFract="0.25409898"
                           z3="0.02116"
                           zFract="0.00079444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59235"
                           xFract="0.08749939"
                           y3="2.9378"
                           yFract="0.3311972"
                           z3="14.53941"
                           zFract="0.5458729"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23691"
                           xFract="0.07776962"
                           y3="0.76272"
                           yFract="0.08598636"
                           z3="14.60107"
                           zFract="0.54818789"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60437"
                           xFract="0.00219786"
                           y3="4.47191"
                           yFract="0.50414734"
                           z3="0.02106"
                           zFract="0.00079068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36207"
                           xFract="0.32967179"
                           y3="5.17089"
                           yFract="0.58294788"
                           z3="14.6360"
                           zFract="0.54949931"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.66912"
                           xFract="0.33332034"
                           y3="7.37004"
                           yFract="0.83087228"
                           z3="14.65976"
                           zFract="0.55039137"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4334"
                           xFract="0.25430448"
                           y3="6.63149"
                           yFract="0.74761077"
                           z3="12.52771"
                           zFract="0.47034491"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.11922"
                           xFract="0.24995812"
                           y3="4.43237"
                           yFract="0.49968974"
                           z3="12.53077"
                           zFract="0.47045979"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.07255"
                           xFract="0.99816258"
                           y3="6.66648"
                           yFract="0.75155541"
                           z3="12.59002"
                           zFract="0.4726843"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.57378"
                           xFract="0.00254039"
                           y3="4.41285"
                           yFract="0.49748913"
                           z3="12.53347"
                           zFract="0.47056116"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.96065"
                           xFract="0.41665827"
                           y3="8.12858"
                           yFract="0.91638741"
                           z3="10.46925"
                           zFract="0.39306133"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.64166"
                           xFract="0.41204691"
                           y3="5.92583"
                           yFract="0.66805715"
                           z3="10.48216"
                           zFract="0.39354603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.40893"
                           xFract="0.16894137"
                           y3="8.10349"
                           yFract="0.91355885"
                           z3="10.4469"
                           zFract="0.39222222"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.15016"
                           xFract="0.16950485"
                           y3="5.91324"
                           yFract="0.6666378"
                           z3="10.44165"
                           zFract="0.39202511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.97192"
                           xFract="0.41962268"
                           y3="8.09551"
                           yFract="0.91265921"
                           z3="4.15579"
                           zFract="0.15602649"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.69067"
                           xFract="0.41843444"
                           y3="5.8974"
                           yFract="0.66485205"
                           z3="4.20685"
                           zFract="0.15794351"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.37511"
                           xFract="0.16494216"
                           y3="8.11586"
                           yFract="0.9149534"
                           z3="4.17894"
                           zFract="0.15689564"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.09928"
                           xFract="0.165256"
                           y3="5.90049"
                           yFract="0.66520041"
                           z3="4.21249"
                           zFract="0.15815526"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.87668"
                           xFract="0.08784125"
                           y3="5.15626"
                           yFract="0.58129854"
                           z3="2.05708"
                           zFract="0.07723176"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.10163"
                           xFract="0.08344034"
                           y3="7.35601"
                           yFract="0.82929059"
                           z3="2.09095"
                           zFract="0.07850339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.37366"
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.13213"
                           xFract="0.001341"
                           y3="8.86532"
                           yFract="0.99944487"
                           z3="26.59958"
                           zFract="0.99866432"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.83964"
                           xFract="0.33388774"
                           y3="0.72712"
                           yFract="0.08197294"
                           z3="14.6422"
                           zFract="0.54973209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06762"
                           xFract="0.32925618"
                           y3="2.93621"
                           yFract="0.33101795"
                           z3="14.63979"
                           zFract="0.54964161"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.81892"
                           xFract="0.24595115"
                           y3="2.25127"
                           yFract="0.25380023"
                           z3="12.50317"
                           zFract="0.46942357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54328"
                           xFract="0.24722376"
                           y3="0.01922"
                           yFract="0.00216679"
                           z3="12.49103"
                           zFract="0.46896778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33161"
                           xFract="0.00706554"
                           y3="2.18107"
                           yFract="0.24588613"
                           z3="12.52116"
                           zFract="0.47009899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23885"
                           xFract="0.99874863"
                           y3="0.01592"
                           yFract="0.00179476"
                           z3="12.55745"
                           zFract="0.47146148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38537"
                           xFract="0.41399285"
                           y3="3.71535"
                           yFract="0.41885544"
                           z3="10.44194"
                           zFract="0.392036"/>
                     <atom elementType="Cu"
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                           x3="5.11591"
                           xFract="0.41481925"
                           y3="1.50192"
                           yFract="0.16932116"
                           z3="10.42314"
                           zFract="0.39133016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88315"
                           xFract="0.1694538"
                           y3="3.71962"
                           yFract="0.41933682"
                           z3="10.46609"
                           zFract="0.39294269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50192"
                           xFract="0.16248045"
                           y3="1.45097"
                           yFract="0.16357723"
                           z3="10.46369"
                           zFract="0.39285259"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40982"
                           xFract="0.41932746"
                           y3="3.66306"
                           yFract="0.41296045"
                           z3="4.15824"
                           zFract="0.15611848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08667"
                           xFract="0.41214429"
                           y3="1.49873"
                           yFract="0.16896153"
                           z3="4.16319"
                           zFract="0.15630432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85488"
                           xFract="0.17001832"
                           y3="3.66064"
                           yFract="0.41268763"
                           z3="4.1944"
                           zFract="0.15747608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58597"
                           xFract="0.1688748"
                           y3="1.48311"
                           yFract="0.16720058"
                           z3="4.18397"
                           zFract="0.15708449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.28962"
                           xFract="0.0852523"
                           y3="0.72127"
                           yFract="0.08131343"
                           z3="2.1119"
                           zFract="0.07928994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.50759"
                           xFract="0.07832667"
                           y3="2.95372"
                           yFract="0.33299196"
                           z3="2.06717"
                           zFract="0.07761058"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.89353"
                           xFract="0.33880419"
                           y3="0.73324"
                           yFract="0.08266289"
                           z3="2.13489"
                           zFract="0.08015309"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16052"
                           xFract="0.33604954"
                           y3="2.9766"
                           yFract="0.33557137"
                           z3="2.10312"
                           zFract="0.0789603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85015"
                           xFract="0.24859718"
                           y3="2.25842"
                           yFract="0.2546063"
                           z3="0.01904"
                           zFract="0.00071484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58686"
                           xFract="0.25221476"
                           y3="0.00616"
                           yFract="0.00069446"
                           z3="26.61983"
                           zFract="0.99942459"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52463"
                           xFract="0.99764023"
                           y3="2.26262"
                           yFract="0.25507979"
                           z3="0.02369"
                           zFract="0.00088943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59957"
                           xFract="0.08845683"
                           y3="2.93332"
                           yFract="0.33069214"
                           z3="14.51876"
                           zFract="0.54509761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22684"
                           xFract="0.07648263"
                           y3="0.76811"
                           yFract="0.08659401"
                           z3="14.5952"
                           zFract="0.5479675"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61472"
                           xFract="0.0027157"
                           y3="4.48065"
                           yFract="0.50513266"
                           z3="0.02351"
                           zFract="0.00088267"/>
                     <atom elementType="Cu"
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                           x3="6.35266"
                           xFract="0.32881451"
                           y3="5.1698"
                           yFract="0.582825"
                           z3="14.63854"
                           zFract="0.54959468"/>
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                           xFract="0.33328509"
                           y3="7.36514"
                           yFract="0.83031988"
                           z3="14.66788"
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                           xFract="0.25524788"
                           y3="6.62693"
                           yFract="0.74709669"
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                           xFract="0.24993144"
                           y3="4.43196"
                           yFract="0.49964352"
                           z3="12.52774"
                           zFract="0.47034603"/>
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                           xFract="0.99777583"
                           y3="6.6696"
                           yFract="0.75190715"
                           z3="12.60092"
                           zFract="0.47309353"/>
                     <atom elementType="Cu"
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                           xFract="0.00309995"
                           y3="4.40805"
                           yFract="0.49694799"
                           z3="12.53066"
                           zFract="0.47045566"/>
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                           xFract="0.41668138"
                           y3="8.12817"
                           yFract="0.91634118"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.11193"
                           yFract="0.91451034"
                           z3="4.17985"
                           zFract="0.15692981"/>
                     <atom elementType="Cu"
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                           y3="5.89708"
                           yFract="0.66481598"
                           z3="4.22138"
                           zFract="0.15848903"/>
                     <atom elementType="Cu"
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                           xFract="0.08891867"
                           y3="5.15173"
                           yFract="0.58078785"
                           z3="2.04955"
                           zFract="0.07694905"/>
                     <atom elementType="Cu"
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                           xFract="0.08344287"
                           y3="7.34753"
                           yFract="0.82833459"
                           z3="2.0911"
                           zFract="0.07850902"/>
                     <atom elementType="Cu"
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                           y3="5.15579"
                           yFract="0.58124556"
                           z3="2.09478"
                           zFract="0.07864718"/>
                     <atom elementType="Cu"
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                           x3="7.65693"
                           xFract="0.3324498"
                           y3="7.36437"
                           yFract="0.83023307"
                           z3="2.05427"
                           zFract="0.07712626"/>
                     <atom elementType="Cu"
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                           x3="6.42387"
                           xFract="0.25275963"
                           y3="6.64239"
                           yFract="0.74883959"
                           z3="0.03071"
                           zFract="0.00115299"/>
                     <atom elementType="Cu"
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                           x3="5.1557"
                           xFract="0.25679025"
                           y3="4.37435"
                           yFract="0.49314877"
                           z3="26.63119"
                           zFract="0.99985109"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.0522"
                           xFract="0.99825067"
                           y3="6.62967"
                           yFract="0.74740559"
                           z3="26.60156"
                           zFract="0.99873865"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.13129"
                           xFract="0.08404532"
                           y3="7.39665"
                           yFract="0.8338722"
                           z3="14.6581"
                           zFract="0.55032904"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.8695"
                           xFract="0.08603994"
                           y3="5.17578"
                           yFract="0.58349916"
                           z3="14.63174"
                           zFract="0.54933937"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.26667"
                           xFract="0.50413968"
                           y3="8.83871"
                           yFract="0.99644495"
                           z3="0.02945"
                           zFract="0.00110568"/>
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               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.13429"
                           xFract="0.0016105"
                           y3="8.86428"
                           yFract="0.99932763"
                           z3="26.59116"
                           zFract="0.99834819"/>
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                           x3="3.83865"
                           xFract="0.33393595"
                           y3="0.72455"
                           yFract="0.08168321"
                           z3="14.64518"
                           zFract="0.54984397"/>
                     <atom elementType="Cu"
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                           x3="5.05785"
                           xFract="0.32853116"
                           y3="2.93215"
                           yFract="0.33056024"
                           z3="14.64242"
                           zFract="0.54974035"/>
                     <atom elementType="Cu"
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                           x3="3.81556"
                           xFract="0.24530462"
                           y3="2.25692"
                           yFract="0.25443719"
                           z3="12.49478"
                           zFract="0.46910857"/>
                     <atom elementType="Cu"
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                           x3="2.54047"
                           xFract="0.24677805"
                           y3="0.02226"
                           yFract="0.00250951"
                           z3="12.48171"
                           zFract="0.46861786"/>
                     <atom elementType="Cu"
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                           x3="1.34066"
                           xFract="0.00831213"
                           y3="2.17463"
                           yFract="0.24516011"
                           z3="12.51684"
                           zFract="0.4699368"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2384"
                           xFract="0.99857054"
                           y3="0.0183"
                           yFract="0.00206308"
                           z3="12.55996"
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                     <atom elementType="Cu"
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                           x3="6.38263"
                           xFract="0.41354214"
                           y3="3.7186"
                           yFract="0.41922183"
                           z3="10.43838"
                           zFract="0.39190234"/>
                     <atom elementType="Cu"
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                           x3="5.11477"
                           xFract="0.41447402"
                           y3="1.50607"
                           yFract="0.16978901"
                           z3="10.41637"
                           zFract="0.39107599"/>
                     <atom elementType="Cu"
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                           x3="3.8904"
                           xFract="0.16991418"
                           y3="3.72401"
                           yFract="0.41983174"
                           z3="10.46648"
                           zFract="0.39295734"/>
                     <atom elementType="Cu"
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                           x3="2.49163"
                           xFract="0.1617554"
                           y3="1.44601"
                           yFract="0.16301806"
                           z3="10.46332"
                           zFract="0.3928387"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.41164"
                           xFract="0.41983885"
                           y3="3.65714"
                           yFract="0.41229305"
                           z3="4.15592"
                           zFract="0.15603137"/>
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                           id="a21"
                           x3="5.08069"
                           xFract="0.41137161"
                           y3="1.50208"
                           yFract="0.1693392"
                           z3="4.1614"
                           zFract="0.15623712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85741"
                           xFract="0.17061312"
                           y3="3.65447"
                           yFract="0.41199204"
                           z3="4.19775"
                           zFract="0.15760185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59065"
                           xFract="0.16932327"
                           y3="1.48326"
                           yFract="0.16721749"
                           z3="4.18571"
                           zFract="0.15714982"/>
                     <atom elementType="Cu"
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                           x3="1.29177"
                           xFract="0.08567979"
                           y3="0.71741"
                           yFract="0.08087827"
                           z3="2.11565"
                           zFract="0.07943073"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.49832"
                           xFract="0.0774622"
                           y3="2.9530"
                           yFract="0.33291079"
                           z3="2.0632"
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                           x3="3.90314"
                           xFract="0.33981177"
                           y3="0.73201"
                           yFract="0.08252422"
                           z3="2.14284"
                           zFract="0.08045157"/>
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                           x3="5.16712"
                           xFract="0.33651015"
                           y3="2.97986"
                           yFract="0.33593889"
                           z3="2.10574"
                           zFract="0.07905867"/>
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                           id="a28"
                           x3="3.85184"
                           xFract="0.24835239"
                           y3="2.26569"
                           yFract="0.25542589"
                           z3="0.02112"
                           zFract="0.00079294"/>
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                           id="a29"
                           x3="2.59193"
                           xFract="0.25261618"
                           y3="0.00782"
                           yFract="0.0008816"
                           z3="26.61532"
                           zFract="0.99925526"/>
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                           id="a30"
                           x3="11.52524"
                           xFract="0.99722291"
                           y3="2.27108"
                           yFract="0.25603354"
                           z3="0.02605"
                           zFract="0.00097803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60635"
                           xFract="0.08936172"
                           y3="2.92901"
                           yFract="0.33020624"
                           z3="14.49867"
                           zFract="0.54434335"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21726"
                           xFract="0.07526096"
                           y3="0.77319"
                           yFract="0.08716671"
                           z3="14.58946"
                           zFract="0.547752"/>
                     <atom elementType="Cu"
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                           x3="2.62471"
                           xFract="0.0032153"
                           y3="4.48909"
                           yFract="0.50608415"
                           z3="0.02579"
                           zFract="0.00096827"/>
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                           xFract="0.32799399"
                           y3="5.16856"
                           yFract="0.5826852"
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                           xFract="0.33323027"
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                           yFract="0.82980467"
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                     <atom elementType="Cu"
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                           z3="2.09119"
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                           y3="4.36353"
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                           z3="26.6281"
                           zFract="0.99973508"/>
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                           yFract="0.74695126"
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                           zFract="0.99842178"/>
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                           xFract="0.0841805"
                           y3="7.39756"
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                           yFract="0.58352622"
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                           zFract="0.54938518"/>
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                           xFract="0.5048637"
                           y3="8.8334"
                           yFract="0.99584632"
                           z3="0.03283"
                           zFract="0.00123258"/>
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                           x3="8.9703"
                           xFract="0.83563739"
                           y3="0.7124"
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               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.13646"
                           xFract="0.00188325"
                           y3="8.8632"
                           yFract="0.99920587"
                           z3="26.58307"
                           zFract="0.99804446"/>
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                           x3="3.83728"
                           xFract="0.3339527"
                           y3="0.72188"
                           yFract="0.0813822"
                           z3="14.6480"
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                     <atom elementType="Cu"
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                           x3="5.04856"
                           xFract="0.32785244"
                           y3="2.9281"
                           yFract="0.33010365"
                           z3="14.64494"
                           zFract="0.54983496"/>
                     <atom elementType="Cu"
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                           x3="3.81278"
                           xFract="0.24474629"
                           y3="2.26201"
                           yFract="0.25501102"
                           z3="12.48621"
                           zFract="0.46878681"/>
                     <atom elementType="Cu"
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                           x3="2.5380"
                           xFract="0.24638921"
                           y3="0.02488"
                           yFract="0.00280488"
                           z3="12.47303"
                           zFract="0.46829198"/>
                     <atom elementType="Cu"
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                           x3="1.34907"
                           xFract="0.0094703"
                           y3="2.16865"
                           yFract="0.24448594"
                           z3="12.51264"
                           zFract="0.46977911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23808"
                           xFract="0.99842826"
                           y3="0.02027"
                           yFract="0.00228517"
                           z3="12.56237"
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                     <atom elementType="Cu"
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                           x3="6.38013"
                           xFract="0.4131329"
                           y3="3.72153"
                           yFract="0.41955215"
                           z3="10.43492"
                           zFract="0.39177244"/>
                     <atom elementType="Cu"
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                           x3="5.11359"
                           xFract="0.41414011"
                           y3="1.50995"
                           yFract="0.17022643"
                           z3="10.40996"
                           zFract="0.39083533"/>
                     <atom elementType="Cu"
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                           x3="3.89706"
                           xFract="0.17032485"
                           y3="3.72826"
                           yFract="0.42031087"
                           z3="10.46652"
                           zFract="0.39295884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48207"
                           xFract="0.16108809"
                           y3="1.44129"
                           yFract="0.16248595"
                           z3="10.46242"
                           zFract="0.39280491"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.41356"
                           xFract="0.42034197"
                           y3="3.65154"
                           yFract="0.41166173"
                           z3="4.15413"
                           zFract="0.15596417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.0752"
                           xFract="0.41066763"
                           y3="1.50506"
                           yFract="0.16967515"
                           z3="4.15991"
                           zFract="0.15618118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85983"
                           xFract="0.17117182"
                           y3="3.64875"
                           yFract="0.41134719"
                           z3="4.20082"
                           zFract="0.15771712"/>
                     <atom elementType="Cu"
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                           x3="2.59511"
                           xFract="0.16977336"
                           y3="1.4830"
                           yFract="0.16718818"
                           z3="4.18741"
                           zFract="0.15721365"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.29409"
                           xFract="0.0861329"
                           y3="0.71339"
                           yFract="0.08042507"
                           z3="2.11908"
                           zFract="0.07955951"/>
                     <atom elementType="Cu"
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                           x3="2.48972"
                           xFract="0.07666652"
                           y3="2.95222"
                           yFract="0.33282286"
                           z3="2.05953"
                           zFract="0.07732374"/>
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                           x3="3.9123"
                           xFract="0.34077711"
                           y3="0.73075"
                           yFract="0.08238217"
                           z3="2.15027"
                           zFract="0.08073052"/>
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                           id="a27"
                           x3="5.1731"
                           xFract="0.33693109"
                           y3="2.98275"
                           yFract="0.3362647"
                           z3="2.10835"
                           zFract="0.07915666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85344"
                           xFract="0.24812473"
                           y3="2.2725"
                           yFract="0.25619363"
                           z3="0.02337"
                           zFract="0.00087741"/>
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                           id="a29"
                           x3="2.59691"
                           xFract="0.25299586"
                           y3="0.00971"
                           yFract="0.00109467"
                           z3="26.61108"
                           zFract="0.99909608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52596"
                           xFract="0.99683042"
                           y3="2.27929"
                           yFract="0.25695911"
                           z3="0.02822"
                           zFract="0.0010595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61259"
                           xFract="0.09020488"
                           y3="2.92486"
                           yFract="0.32973839"
                           z3="14.47925"
                           zFract="0.54361423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20824"
                           xFract="0.07411313"
                           y3="0.77793"
                           yFract="0.08770108"
                           z3="14.58391"
                           zFract="0.54754363"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63428"
                           xFract="0.00369476"
                           y3="4.49716"
                           yFract="0.50699394"
                           z3="0.02786"
                           zFract="0.00104599"/>
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                           xFract="0.32721682"
                           y3="5.16714"
                           yFract="0.58252512"
                           z3="14.64347"
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                           y3="7.35636"
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                           xFract="0.99714481"
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                           y3="4.4000"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.8265308"
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                     <atom elementType="Cu"
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                           y3="7.35472"
                           yFract="0.82914516"
                           z3="2.04238"
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                           yFract="0.49078807"
                           z3="26.62487"
                           zFract="0.99961381"/>
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                           x3="14.04176"
                           xFract="0.99766712"
                           y3="6.62194"
                           yFract="0.74653413"
                           z3="26.5848"
                           zFract="0.99810941"/>
                     <atom elementType="Cu"
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                           x3="5.13507"
                           xFract="0.08431234"
                           y3="7.39846"
                           yFract="0.83407625"
                           z3="14.6703"
                           zFract="0.55078708"/>
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                           xFract="0.08694055"
                           y3="5.17624"
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                           z3="14.63416"
                           zFract="0.54943023"/>
                     <atom elementType="Cu"
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                           x3="10.27512"
                           xFract="0.50553512"
                           y3="8.82859"
                           yFract="0.99530406"
                           z3="0.03594"
                           zFract="0.00134934"/>
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                           id="a66"
                           x3="8.97094"
                           xFract="0.83595297"
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               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.13864"
                           xFract="0.00215865"
                           y3="8.86209"
                           yFract="0.99908073"
                           z3="26.57534"
                           zFract="0.99775424"/>
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                           x3="3.83548"
                           xFract="0.3339331"
                           y3="0.71911"
                           yFract="0.08106992"
                           z3="14.65064"
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                     <atom elementType="Cu"
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                           x3="5.0398"
                           xFract="0.32722547"
                           y3="2.92405"
                           yFract="0.32964707"
                           z3="14.64737"
                           zFract="0.54992619"/>
                     <atom elementType="Cu"
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                           x3="3.81067"
                           xFract="0.24428945"
                           y3="2.26646"
                           yFract="0.2555127"
                           z3="12.4774"
                           zFract="0.46845605"/>
                     <atom elementType="Cu"
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                           x3="2.53591"
                           xFract="0.24606566"
                           y3="0.0270"
                           yFract="0.00304388"
                           z3="12.46504"
                           zFract="0.467992"/>
                     <atom elementType="Cu"
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                           x3="1.35678"
                           xFract="0.01053138"
                           y3="2.16318"
                           yFract="0.24386927"
                           z3="12.50855"
                           zFract="0.46962556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23792"
                           xFract="0.99832695"
                           y3="0.02179"
                           yFract="0.00245653"
                           z3="12.56467"
                           zFract="0.47173255"/>
                     <atom elementType="Cu"
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                           x3="6.37791"
                           xFract="0.41277129"
                           y3="3.7241"
                           yFract="0.41984188"
                           z3="10.43157"
                           zFract="0.39164666"/>
                     <atom elementType="Cu"
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                           x3="5.11237"
                           xFract="0.41381976"
                           y3="1.51352"
                           yFract="0.1706289"
                           z3="10.40396"
                           zFract="0.39061006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90308"
                           xFract="0.17068205"
                           y3="3.73235"
                           yFract="0.42077196"
                           z3="10.46616"
                           zFract="0.39294532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47333"
                           xFract="0.16048618"
                           y3="1.43683"
                           yFract="0.16198314"
                           z3="10.46093"
                           zFract="0.39274896"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.41557"
                           xFract="0.42083358"
                           y3="3.6463"
                           yFract="0.41107099"
                           z3="4.15295"
                           zFract="0.15591987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.07027"
                           xFract="0.41004256"
                           y3="1.50761"
                           yFract="0.16996263"
                           z3="4.15876"
                           zFract="0.156138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86211"
                           xFract="0.1716881"
                           y3="3.64354"
                           yFract="0.41075983"
                           z3="4.2036"
                           zFract="0.15782149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59935"
                           xFract="0.17022848"
                           y3="1.48227"
                           yFract="0.16710589"
                           z3="4.18906"
                           zFract="0.15727559"/>
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                           id="a24"
                           x3="1.29658"
                           xFract="0.08661218"
                           y3="0.7092"
                           yFract="0.0799527"
                           z3="2.12216"
                           zFract="0.07967515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48186"
                           xFract="0.07594704"
                           y3="2.95137"
                           yFract="0.33272703"
                           z3="2.0562"
                           zFract="0.07719872"/>
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                           x3="3.92099"
                           xFract="0.34169938"
                           y3="0.72944"
                           yFract="0.08223449"
                           z3="2.15711"
                           zFract="0.08098732"/>
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                           id="a27"
                           x3="5.17839"
                           xFract="0.3373089"
                           y3="2.98521"
                           yFract="0.33654203"
                           z3="2.11095"
                           zFract="0.07925428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85494"
                           xFract="0.2479155"
                           y3="2.27881"
                           yFract="0.25690499"
                           z3="0.02579"
                           zFract="0.00096827"/>
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                           id="a29"
                           x3="2.60182"
                           xFract="0.25335461"
                           y3="0.01185"
                           yFract="0.00133593"
                           z3="26.60714"
                           zFract="0.99894815"/>
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                           id="a30"
                           x3="11.52682"
                           xFract="0.99646682"
                           y3="2.28723"
                           yFract="0.25785423"
                           z3="0.03015"
                           zFract="0.00113196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61822"
                           xFract="0.09097721"
                           y3="2.92091"
                           yFract="0.32929308"
                           z3="14.46058"
                           zFract="0.54291328"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19985"
                           xFract="0.07304935"
                           y3="0.78227"
                           yFract="0.08819036"
                           z3="14.57855"
                           zFract="0.54734239"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64339"
                           xFract="0.00415185"
                           y3="4.50483"
                           yFract="0.50785863"
                           z3="0.02968"
                           zFract="0.00111432"/>
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                           xFract="0.32648705"
                           y3="5.16552"
                           yFract="0.58234248"
                           z3="14.64586"
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                           xFract="0.33304829"
                           y3="7.35254"
                           yFract="0.8288994"
                           z3="14.69068"
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                           xFract="0.9969137"
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                     <atom elementType="Cu"
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                           y3="7.32406"
                           yFract="0.82568866"
                           z3="2.09119"
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                           y3="5.14699"
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                           z3="26.62145"
                           zFract="0.99948541"/>
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                           x3="14.0372"
                           xFract="0.99740962"
                           y3="6.61861"
                           yFract="0.74615872"
                           z3="26.5766"
                           zFract="0.99780155"/>
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                           xFract="0.08443945"
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                           yFract="0.83417546"
                           z3="14.67618"
                           zFract="0.55100785"/>
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                           xFract="0.08732818"
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                           yFract="0.58357244"
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                           x3="10.27895"
                           xFract="0.50614806"
                           y3="8.82435"
                           yFract="0.99482606"
                           z3="0.03875"
                           zFract="0.00145484"/>
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                           id="a66"
                           x3="8.97127"
                           xFract="0.8362411"
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               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.14083"
                           xFract="0.00243729"
                           y3="8.86094"
                           yFract="0.99895109"
                           z3="26.56797"
                           zFract="0.99747754"/>
                     <atom elementType="Cu"
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                           x3="3.8332"
                           xFract="0.33387453"
                           y3="0.7162"
                           yFract="0.08074186"
                           z3="14.65311"
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                     <atom elementType="Cu"
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                           x3="5.03163"
                           xFract="0.32665611"
                           y3="2.9200"
                           yFract="0.32919049"
                           z3="14.64969"
                           zFract="0.5500133"/>
                     <atom elementType="Cu"
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                           x3="3.80931"
                           xFract="0.24394585"
                           y3="2.2702"
                           yFract="0.25593433"
                           z3="12.46829"
                           zFract="0.46811402"/>
                     <atom elementType="Cu"
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                           x3="2.53423"
                           xFract="0.24581201"
                           y3="0.02859"
                           yFract="0.00322314"
                           z3="12.45778"
                           zFract="0.46771943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36369"
                           xFract="0.01148392"
                           y3="2.15825"
                           yFract="0.24331348"
                           z3="12.50457"
                           zFract="0.46947613"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23792"
                           xFract="0.9982689"
                           y3="0.02282"
                           yFract="0.00257265"
                           z3="12.56686"
                           zFract="0.47181477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37599"
                           xFract="0.41246039"
                           y3="3.72629"
                           yFract="0.42008878"
                           z3="10.42835"
                           zFract="0.39152577"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11112"
                           xFract="0.41351396"
                           y3="1.51678"
                           yFract="0.17099642"
                           z3="10.39841"
                           zFract="0.39040169"/>
                     <atom elementType="Cu"
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                           x3="3.90839"
                           xFract="0.17097726"
                           y3="3.73631"
                           yFract="0.4212184"
                           z3="10.46536"
                           zFract="0.39291529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46548"
                           xFract="0.15995538"
                           y3="1.43265"
                           yFract="0.1615119"
                           z3="10.45877"
                           zFract="0.39266787"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4177"
                           xFract="0.42131605"
                           y3="3.64143"
                           yFract="0.41052196"
                           z3="4.15247"
                           zFract="0.15590185"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.06597"
                           xFract="0.40950437"
                           y3="1.50971"
                           yFract="0.17019937"
                           z3="4.15798"
                           zFract="0.15610872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86427"
                           xFract="0.17216166"
                           y3="3.63888"
                           yFract="0.41023448"
                           z3="4.20605"
                           zFract="0.15791347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60335"
                           xFract="0.17069059"
                           y3="1.4810"
                           yFract="0.16696271"
                           z3="4.19064"
                           zFract="0.15733491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.29929"
                           xFract="0.08712479"
                           y3="0.7048"
                           yFract="0.07945666"
                           z3="2.12486"
                           zFract="0.07977652"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.47481"
                           xFract="0.07531172"
                           y3="2.95043"
                           yFract="0.33262106"
                           z3="2.05325"
                           zFract="0.07708797"/>
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                           id="a26"
                           x3="3.92917"
                           xFract="0.34257581"
                           y3="0.72806"
                           yFract="0.08207891"
                           z3="2.16331"
                           zFract="0.0812201"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18294"
                           xFract="0.33764096"
                           y3="2.9872"
                           yFract="0.33676638"
                           z3="2.11355"
                           zFract="0.07935189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85632"
                           xFract="0.24772442"
                           y3="2.28459"
                           yFract="0.25755661"
                           z3="0.02842"
                           zFract="0.00106701"/>
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                           id="a29"
                           x3="2.60664"
                           xFract="0.25368935"
                           y3="0.01426"
                           yFract="0.00160762"
                           z3="26.60351"
                           zFract="0.99881187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52783"
                           xFract="0.99613252"
                           y3="2.29491"
                           yFract="0.25872005"
                           z3="0.03181"
                           zFract="0.00119429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62317"
                           xFract="0.09167243"
                           y3="2.91715"
                           yFract="0.32886919"
                           z3="14.44273"
                           zFract="0.54224311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19214"
                           xFract="0.07207564"
                           y3="0.78619"
                           yFract="0.08863228"
                           z3="14.57341"
                           zFract="0.54714941"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65199"
                           xFract="0.0045862"
                           y3="4.51202"
                           yFract="0.5086692"
                           z3="0.03121"
                           zFract="0.00117176"/>
                     <atom elementType="Cu"
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                           xFract="0.32580873"
                           y3="5.16368"
                           yFract="0.58213505"
                           z3="14.6482"
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                           xFract="0.33291483"
                           y3="7.34914"
                           yFract="0.82851609"
                           z3="14.69772"
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                           y3="6.61429"
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                           y3="4.43252"
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                           y3="6.67977"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.15969007"/>
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                           z3="2.02413"
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                           y3="7.3170"
                           yFract="0.82489274"
                           z3="2.09107"
                           zFract="0.07850789"/>
                     <atom elementType="Cu"
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                           yFract="0.57998967"
                           z3="2.10286"
                           zFract="0.07895054"/>
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                           y3="7.34623"
                           yFract="0.82818803"
                           z3="2.03264"
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                           y3="6.63434"
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                     <atom elementType="Cu"
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                           xFract="0.26136771"
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                           z3="26.61783"
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                           x3="14.03316"
                           xFract="0.99717921"
                           y3="6.6157"
                           yFract="0.74583066"
                           z3="26.5685"
                           zFract="0.99749744"/>
                     <atom elementType="Cu"
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                           xFract="0.08456281"
                           y3="7.4002"
                           yFract="0.83427242"
                           z3="14.68194"
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                     <atom elementType="Cu"
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                           xFract="0.08766786"
                           y3="5.17657"
                           yFract="0.58358822"
                           z3="14.63655"
                           zFract="0.54951996"/>
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                           x3="10.28249"
                           xFract="0.50669829"
                           y3="8.82072"
                           yFract="0.99441683"
                           z3="0.0412"
                           zFract="0.00154683"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.97124"
                           xFract="0.83649803"
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               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.14307"
                           xFract="0.00272307"
                           y3="8.85975"
                           yFract="0.99881693"
                           z3="26.56097"
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                           x3="3.83038"
                           xFract="0.33377226"
                           y3="0.71313"
                           yFract="0.08039576"
                           z3="14.65541"
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                     <atom elementType="Cu"
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                           x3="5.02408"
                           xFract="0.3261484"
                           y3="2.91593"
                           yFract="0.32873165"
                           z3="14.65191"
                           zFract="0.55009664"/>
                     <atom elementType="Cu"
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                           x3="3.80878"
                           xFract="0.24372669"
                           y3="2.27317"
                           yFract="0.25626916"
                           z3="12.45878"
                           zFract="0.46775697"/>
                     <atom elementType="Cu"
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                           x3="2.53301"
                           xFract="0.2456371"
                           y3="0.02958"
                           yFract="0.00333474"
                           z3="12.4513"
                           zFract="0.46747614"/>
                     <atom elementType="Cu"
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                           x3="1.36975"
                           xFract="0.01231965"
                           y3="2.15392"
                           yFract="0.24282533"
                           z3="12.50069"
                           zFract="0.46933046"/>
                     <atom elementType="Cu"
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                           x3="10.23809"
                           xFract="0.99825618"
                           y3="0.02334"
                           yFract="0.00263127"
                           z3="12.56894"
                           zFract="0.47189286"/>
                     <atom elementType="Cu"
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                           x3="6.3744"
                           xFract="0.41220425"
                           y3="3.72808"
                           yFract="0.42029057"
                           z3="10.42527"
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                     <atom elementType="Cu"
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                           x3="5.10983"
                           xFract="0.41322342"
                           y3="1.5197"
                           yFract="0.17132561"
                           z3="10.39332"
                           zFract="0.39021059"/>
                     <atom elementType="Cu"
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                           x3="3.91297"
                           xFract="0.17120853"
                           y3="3.74014"
                           yFract="0.42165018"
                           z3="10.46407"
                           zFract="0.39286685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4586"
                           xFract="0.15950238"
                           y3="1.42877"
                           yFract="0.16107448"
                           z3="10.45587"
                           zFract="0.39255899"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.41996"
                           xFract="0.42178754"
                           y3="3.63698"
                           yFract="0.41002028"
                           z3="4.15275"
                           zFract="0.15591236"/>
                     <atom elementType="Cu"
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                           x3="5.06237"
                           xFract="0.4090627"
                           y3="1.51131"
                           yFract="0.17037975"
                           z3="4.15762"
                           zFract="0.1560952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86628"
                           xFract="0.17258676"
                           y3="3.63482"
                           yFract="0.40977677"
                           z3="4.20815"
                           zFract="0.15799232"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6071"
                           xFract="0.171161"
                           y3="1.47915"
                           yFract="0.16675415"
                           z3="4.19216"
                           zFract="0.15739198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.30223"
                           xFract="0.08767281"
                           y3="0.70017"
                           yFract="0.07893469"
                           z3="2.12716"
                           zFract="0.07986287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.46862"
                           xFract="0.074766"
                           y3="2.94939"
                           yFract="0.33250381"
                           z3="2.0507"
                           zFract="0.07699223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93682"
                           xFract="0.34340499"
                           y3="0.7266"
                           yFract="0.08191432"
                           z3="2.16881"
                           zFract="0.08142659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18668"
                           xFract="0.33792437"
                           y3="2.98865"
                           yFract="0.33692985"
                           z3="2.11614"
                           zFract="0.07944913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85757"
                           xFract="0.24755335"
                           y3="2.28979"
                           yFract="0.25814284"
                           z3="0.03127"
                           zFract="0.00117401"/>
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                           x3="2.6114"
                           xFract="0.25400076"
                           y3="0.01698"
                           yFract="0.00191427"
                           z3="26.60021"
                           zFract="0.99868797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52901"
                           xFract="0.9958306"
                           y3="2.30231"
                           yFract="0.2595543"
                           z3="0.03316"
                           zFract="0.00124497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62739"
                           xFract="0.09228511"
                           y3="2.91359"
                           yFract="0.32846785"
                           z3="14.42575"
                           zFract="0.54160561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18518"
                           xFract="0.07120052"
                           y3="0.78966"
                           yFract="0.08902348"
                           z3="14.56852"
                           zFract="0.54696582"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66003"
                           xFract="0.00499406"
                           y3="4.51871"
                           yFract="0.50942341"
                           z3="0.03244"
                           zFract="0.00121794"/>
                     <atom elementType="Cu"
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                           xFract="0.32518494"
                           y3="5.1616"
                           yFract="0.58190056"
                           z3="14.65049"
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                           xFract="0.33274917"
                           y3="7.34619"
                           yFract="0.82818352"
                           z3="14.7045"
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                           xFract="0.99663982"
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                     <atom elementType="Cu"
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                           z3="2.09088"
                           zFract="0.07850076"/>
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                           y3="5.14265"
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                           z3="2.02869"
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                           yFract="0.74770434"
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                           xFract="0.26232182"
                           y3="4.3283"
                           yFract="0.48795726"
                           z3="26.61396"
                           zFract="0.9992042"/>
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                           x3="14.02968"
                           xFract="0.9969753"
                           y3="6.61329"
                           yFract="0.74555896"
                           z3="26.56048"
                           zFract="0.99719633"/>
                     <atom elementType="Cu"
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                           x3="5.14033"
                           xFract="0.08468046"
                           y3="7.40104"
                           yFract="0.83436712"
                           z3="14.6876"
                           zFract="0.5514366"/>
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                           x3="3.88962"
                           xFract="0.08795527"
                           y3="5.17665"
                           yFract="0.58359724"
                           z3="14.63777"
                           zFract="0.54956577"/>
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                           x3="10.28571"
                           xFract="0.50717952"
                           y3="8.81776"
                           yFract="0.99408313"
                           z3="0.04326"
                           zFract="0.00162417"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.97083"
                           xFract="0.83672237"
                           y3="0.69407"
                           yFract="0.078247"
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               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.14535"
                           xFract="0.00301613"
                           y3="8.8585"
                           yFract="0.99867601"
                           z3="26.55435"
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                           x3="3.82698"
                           xFract="0.3336235"
                           y3="0.70988"
                           yFract="0.08002936"
                           z3="14.65754"
                           zFract="0.55030802"/>
                     <atom elementType="Cu"
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                           x3="5.01718"
                           xFract="0.32570697"
                           y3="2.91181"
                           yFract="0.32826718"
                           z3="14.65404"
                           zFract="0.55017661"/>
                     <atom elementType="Cu"
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                           x3="3.80918"
                           xFract="0.24364455"
                           y3="2.27532"
                           yFract="0.25651154"
                           z3="12.4488"
                           zFract="0.46738228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.53226"
                           xFract="0.24554414"
                           y3="0.02993"
                           yFract="0.0033742"
                           z3="12.44564"
                           zFract="0.46726364"/>
                     <atom elementType="Cu"
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                           x3="1.37489"
                           xFract="0.01303061"
                           y3="2.15021"
                           yFract="0.24240708"
                           z3="12.49689"
                           zFract="0.46918779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23845"
                           xFract="0.99829415"
                           y3="0.02329"
                           yFract="0.00262563"
                           z3="12.57089"
                           zFract="0.47196607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37313"
                           xFract="0.41200416"
                           y3="3.72943"
                           yFract="0.42044277"
                           z3="10.42234"
                           zFract="0.39130013"/>
                     <atom elementType="Cu"
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                           x3="5.10852"
                           xFract="0.41295122"
                           y3="1.52226"
                           yFract="0.17161422"
                           z3="10.3887"
                           zFract="0.39003714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91676"
                           xFract="0.17136999"
                           y3="3.74384"
                           yFract="0.4220673"
                           z3="10.46225"
                           zFract="0.39279852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45271"
                           xFract="0.15912969"
                           y3="1.42518"
                           yFract="0.16066976"
                           z3="10.45215"
                           zFract="0.39241933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42236"
                           xFract="0.42224959"
                           y3="3.63294"
                           yFract="0.40956483"
                           z3="4.15388"
                           zFract="0.15595478"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05952"
                           xFract="0.4087247"
                           y3="1.51237"
                           yFract="0.17049925"
                           z3="4.15771"
                           zFract="0.15609858"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86814"
                           xFract="0.17296226"
                           y3="3.63138"
                           yFract="0.40938896"
                           z3="4.20988"
                           zFract="0.15805727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61057"
                           xFract="0.1716407"
                           y3="1.47665"
                           yFract="0.16647231"
                           z3="4.19361"
                           zFract="0.15744642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.30543"
                           xFract="0.08826144"
                           y3="0.69527"
                           yFract="0.07838228"
                           z3="2.12904"
                           zFract="0.07993345"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.46336"
                           xFract="0.07431783"
                           y3="2.94823"
                           yFract="0.33237304"
                           z3="2.0486"
                           zFract="0.07691338"/>
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                           x3="3.94391"
                           xFract="0.34418571"
                           y3="0.72503"
                           yFract="0.08173732"
                           z3="2.17357"
                           zFract="0.0816053"/>
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                           id="a27"
                           x3="5.18959"
                           xFract="0.33815888"
                           y3="2.98953"
                           yFract="0.33702906"
                           z3="2.11874"
                           zFract="0.07954675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85868"
                           xFract="0.24740186"
                           y3="2.2944"
                           yFract="0.25866255"
                           z3="0.03438"
                           zFract="0.00129078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61611"
                           xFract="0.25428925"
                           y3="0.02002"
                           yFract="0.00225698"
                           z3="26.59725"
                           zFract="0.99857684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53036"
                           xFract="0.9955605"
                           y3="2.30944"
                           yFract="0.26035811"
                           z3="0.03416"
                           zFract="0.00128252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63082"
                           xFract="0.09280883"
                           y3="2.91024"
                           yFract="0.32809018"
                           z3="14.40968"
                           zFract="0.54100227"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1790"
                           xFract="0.07042917"
                           y3="0.79264"
                           yFract="0.08935943"
                           z3="14.56387"
                           zFract="0.54679124"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6675"
                           xFract="0.00537784"
                           y3="4.52484"
                           yFract="0.51011448"
                           z3="0.03333"
                           zFract="0.00125135"/>
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                           x3="6.30363"
                           xFract="0.32462283"
                           y3="5.15924"
                           yFract="0.5816345"
                           z3="14.65276"
                           zFract="0.55012856"/>
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                           xFract="0.33254991"
                           y3="7.34368"
                           yFract="0.82790055"
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                           yFract="0.49993551"
                           z3="12.51397"
                           zFract="0.46982905"/>
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                           xFract="0.99660517"
                           y3="6.68318"
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                           xFract="0.00525431"
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                           zFract="0.46968075"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.30413"
                           yFract="0.82344182"
                           z3="2.09061"
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                           y3="5.1410"
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                           z3="2.10925"
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                           y3="7.33906"
                           yFract="0.82737971"
                           z3="2.0254"
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                     <atom elementType="Cu"
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                           yFract="0.74747435"
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                           xFract="0.26318632"
                           y3="4.32197"
                           yFract="0.48724364"
                           z3="26.6098"
                           zFract="0.99904802"/>
                     <atom elementType="Cu"
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                           xFract="0.99679994"
                           y3="6.61143"
                           yFract="0.74534927"
                           z3="26.55252"
                           zFract="0.99689748"/>
                     <atom elementType="Cu"
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                           x3="5.14197"
                           xFract="0.08479436"
                           y3="7.40186"
                           yFract="0.83445956"
                           z3="14.69317"
                           zFract="0.55164572"/>
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                           xFract="0.08818358"
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                           yFract="0.5835995"
                           z3="14.63902"
                           zFract="0.5496127"/>
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                           x3="10.28861"
                           xFract="0.50758948"
                           y3="8.81551"
                           yFract="0.99382947"
                           z3="0.04487"
                           zFract="0.00168462"/>
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                           x3="8.9700"
                           xFract="0.8369119"
                           y3="0.68927"
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               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.14769"
                           xFract="0.00331731"
                           y3="8.85721"
                           yFract="0.99853058"
                           z3="26.54809"
                           zFract="0.99673116"/>
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                           x3="3.82294"
                           xFract="0.33342466"
                           y3="0.70641"
                           yFract="0.07963817"
                           z3="14.65951"
                           zFract="0.55038198"/>
                     <atom elementType="Cu"
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                           x3="5.01095"
                           xFract="0.32533434"
                           y3="2.90763"
                           yFract="0.32779594"
                           z3="14.65607"
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                     <atom elementType="Cu"
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                           x3="3.81055"
                           xFract="0.24370559"
                           y3="2.27661"
                           yFract="0.25665697"
                           z3="12.43825"
                           zFract="0.46698619"/>
                     <atom elementType="Cu"
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                           x3="2.53203"
                           xFract="0.24554029"
                           y3="0.0296"
                           yFract="0.003337"
                           z3="12.44082"
                           zFract="0.46708268"/>
                     <atom elementType="Cu"
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                           x3="1.37906"
                           xFract="0.01360966"
                           y3="2.14716"
                           yFract="0.24206324"
                           z3="12.49313"
                           zFract="0.46904662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2390"
                           xFract="0.99838336"
                           y3="0.02266"
                           yFract="0.00255461"
                           z3="12.57272"
                           zFract="0.47203478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37221"
                           xFract="0.41186304"
                           y3="3.73034"
                           yFract="0.42054536"
                           z3="10.41957"
                           zFract="0.39119613"/>
                     <atom elementType="Cu"
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                           x3="5.10718"
                           xFract="0.41269694"
                           y3="1.52445"
                           yFract="0.17186111"
                           z3="10.38459"
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                     <atom elementType="Cu"
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                           x3="3.91973"
                           xFract="0.17145703"
                           y3="3.74744"
                           yFract="0.42247315"
                           z3="10.45985"
                           zFract="0.39270842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.44788"
                           xFract="0.15884301"
                           y3="1.4219"
                           yFract="0.16029998"
                           z3="10.44753"
                           zFract="0.39224587"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42493"
                           xFract="0.42270456"
                           y3="3.62932"
                           yFract="0.40915672"
                           z3="4.15591"
                           zFract="0.156031"/>
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                           x3="5.05749"
                           xFract="0.40849888"
                           y3="1.51286"
                           yFract="0.17055449"
                           z3="4.1583"
                           zFract="0.15612073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86987"
                           xFract="0.17328787"
                           y3="3.6286"
                           yFract="0.40907555"
                           z3="4.21123"
                           zFract="0.15810795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61377"
                           xFract="0.17213407"
                           y3="1.47344"
                           yFract="0.16611042"
                           z3="4.19497"
                           zFract="0.15749748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.30892"
                           xFract="0.08889417"
                           y3="0.69009"
                           yFract="0.07779831"
                           z3="2.13046"
                           zFract="0.07998677"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45909"
                           xFract="0.07397366"
                           y3="2.94694"
                           yFract="0.33222761"
                           z3="2.04698"
                           zFract="0.07685256"/>
                     <atom elementType="Cu"
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                           x3="3.95045"
                           xFract="0.34492005"
                           y3="0.72333"
                           yFract="0.08154567"
                           z3="2.17753"
                           zFract="0.08175398"/>
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                           id="a27"
                           x3="5.19162"
                           xFract="0.33834298"
                           y3="2.98978"
                           yFract="0.33705724"
                           z3="2.12135"
                           zFract="0.07964474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85965"
                           xFract="0.24727278"
                           y3="2.29837"
                           yFract="0.25911012"
                           z3="0.03776"
                           zFract="0.00141768"/>
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                           id="a29"
                           x3="2.62076"
                           xFract="0.25455159"
                           y3="0.02342"
                           yFract="0.00264029"
                           z3="26.59463"
                           zFract="0.99847847"/>
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                           id="a30"
                           x3="11.53189"
                           xFract="0.99532263"
                           y3="2.31631"
                           yFract="0.26113261"
                           z3="0.03477"
                           zFract="0.00130542"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6334"
                           xFract="0.09323772"
                           y3="2.9071"
                           yFract="0.32773619"
                           z3="14.39457"
                           zFract="0.54043498"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17364"
                           xFract="0.06976663"
                           y3="0.79511"
                           yFract="0.08963789"
                           z3="14.55948"
                           zFract="0.54662642"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67436"
                           xFract="0.00573588"
                           y3="4.53037"
                           yFract="0.51073792"
                           z3="0.03386"
                           zFract="0.00127125"/>
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                           xFract="0.32412351"
                           y3="5.15658"
                           yFract="0.58133462"
                           z3="14.65501"
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                           xFract="0.33231286"
                           y3="7.34165"
                           yFract="0.8276717"
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                           zFract="0.46977573"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.11851"
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                     <atom elementType="Cu"
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                           y3="7.29835"
                           yFract="0.82279021"
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                           z3="2.11318"
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                           yFract="0.82703361"
                           z3="2.02282"
                           zFract="0.07594549"/>
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                           y3="6.6282"
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                           yFract="0.48665966"
                           z3="26.60532"
                           zFract="0.99887982"/>
                     <atom elementType="Cu"
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                           x3="14.02459"
                           xFract="0.99665365"
                           y3="6.61018"
                           yFract="0.74520835"
                           z3="26.54457"
                           zFract="0.996599"/>
                     <atom elementType="Cu"
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                           xFract="0.08490213"
                           y3="7.40265"
                           yFract="0.83454862"
                           z3="14.6987"
                           zFract="0.55185334"/>
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                           xFract="0.08835057"
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                           yFract="0.5835916"
                           z3="14.64031"
                           zFract="0.54966113"/>
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                           x3="10.29116"
                           xFract="0.50792243"
                           y3="8.81402"
                           yFract="0.99366149"
                           z3="0.0460"
                           zFract="0.00172704"/>
                     <atom elementType="Cu"
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                           x3="8.96871"
                           xFract="0.83706441"
                           y3="0.68433"
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               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.15012"
                           xFract="0.00363065"
                           y3="8.85586"
                           yFract="0.99837838"
                           z3="26.54219"
                           zFract="0.99650965"/>
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                           id="a2"
                           x3="3.81819"
                           xFract="0.3331706"
                           y3="0.70269"
                           yFract="0.07921879"
                           z3="14.66131"
                           zFract="0.55044956"/>
                     <atom elementType="Cu"
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                           x3="5.00542"
                           xFract="0.32503512"
                           y3="2.90336"
                           yFract="0.32731455"
                           z3="14.65801"
                           zFract="0.55032566"/>
                     <atom elementType="Cu"
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                           x3="3.81298"
                           xFract="0.24392198"
                           y3="2.27698"
                           yFract="0.25669868"
                           z3="12.42703"
                           zFract="0.46656494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.53233"
                           xFract="0.24562989"
                           y3="0.02853"
                           yFract="0.00321637"
                           z3="12.43686"
                           zFract="0.466934"/>
                     <atom elementType="Cu"
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                           x3="1.3822"
                           xFract="0.01404982"
                           y3="2.14479"
                           yFract="0.24179605"
                           z3="12.48936"
                           zFract="0.46890508"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23976"
                           xFract="0.99852802"
                           y3="0.02141"
                           yFract="0.00241369"
                           z3="12.57442"
                           zFract="0.4720986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37165"
                           xFract="0.41178357"
                           y3="3.73078"
                           yFract="0.42059496"
                           z3="10.41698"
                           zFract="0.39109889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10583"
                           xFract="0.41246367"
                           y3="1.52625"
                           yFract="0.17206404"
                           z3="10.38098"
                           zFract="0.38974729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92184"
                           xFract="0.17146575"
                           y3="3.75094"
                           yFract="0.42286773"
                           z3="10.45681"
                           zFract="0.39259428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.44414"
                           xFract="0.1586464"
                           y3="1.41891"
                           yFract="0.1599629"
                           z3="10.44197"
                           zFract="0.39203712"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42767"
                           xFract="0.42315132"
                           y3="3.62614"
                           yFract="0.40879822"
                           z3="4.15892"
                           zFract="0.15614401"/>
                     <atom elementType="Cu"
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                           x3="5.05633"
                           xFract="0.40839352"
                           y3="1.51272"
                           yFract="0.17053871"
                           z3="4.15943"
                           zFract="0.15616315"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87145"
                           xFract="0.1735605"
                           y3="3.6265"
                           yFract="0.4088388"
                           z3="4.21217"
                           zFract="0.15814324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61668"
                           xFract="0.17264253"
                           y3="1.46946"
                           yFract="0.16566173"
                           z3="4.19626"
                           zFract="0.15754591"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.31273"
                           xFract="0.08957674"
                           y3="0.68458"
                           yFract="0.07717713"
                           z3="2.1314"
                           zFract="0.08002206"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45585"
                           xFract="0.07373963"
                           y3="2.94548"
                           yFract="0.33206301"
                           z3="2.04589"
                           zFract="0.07681164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95643"
                           xFract="0.34560874"
                           y3="0.72147"
                           yFract="0.08133598"
                           z3="2.18065"
                           zFract="0.08187112"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19276"
                           xFract="0.33847908"
                           y3="2.98934"
                           yFract="0.33700764"
                           z3="2.12397"
                           zFract="0.0797431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86046"
                           xFract="0.24716472"
                           y3="2.30169"
                           yFract="0.2594844"
                           z3="0.04146"
                           zFract="0.00155659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62538"
                           xFract="0.25478845"
                           y3="0.02722"
                           yFract="0.00306869"
                           z3="26.59238"
                           zFract="0.998394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53363"
                           xFract="0.99511879"
                           y3="2.32294"
                           yFract="0.26188005"
                           z3="0.03497"
                           zFract="0.00131293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63511"
                           xFract="0.09357039"
                           y3="2.90416"
                           yFract="0.32740474"
                           z3="14.38042"
                           zFract="0.53990372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16914"
                           xFract="0.06921849"
                           y3="0.79704"
                           yFract="0.08985548"
                           z3="14.55537"
                           zFract="0.54647211"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68058"
                           xFract="0.00606865"
                           y3="4.53524"
                           yFract="0.51128694"
                           z3="0.03399"
                           zFract="0.00127613"/>
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                           x3="6.29083"
                           xFract="0.32369217"
                           y3="5.15358"
                           yFract="0.58099641"
                           z3="14.65725"
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                           xFract="0.33203411"
                           y3="7.3401"
                           yFract="0.82749695"
                           z3="14.72333"
                           zFract="0.55277806"/>
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                           y3="6.61433"
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                           xFract="0.24913762"
                           y3="4.43811"
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                           zFract="0.46973293"/>
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                           xFract="0.99675803"
                           y3="6.68537"
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                           xFract="0.00538485"
                           y3="4.39379"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.86366"
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                     <atom elementType="Cu"
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                           y3="5.11333"
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                           z3="2.00794"
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                           y3="7.29301"
                           yFract="0.82218819"
                           z3="2.08981"
                           zFract="0.07846059"/>
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                           y3="5.13881"
                           yFract="0.57933129"
                           z3="2.11767"
                           zFract="0.07950657"/>
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                           y3="7.33328"
                           yFract="0.82672809"
                           z3="2.02097"
                           zFract="0.07587603"/>
                     <atom elementType="Cu"
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                           xFract="0.25521784"
                           y3="6.62606"
                           yFract="0.74699861"
                           z3="0.05316"
                           zFract="0.00199586"/>
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                           xFract="0.26462945"
                           y3="4.31284"
                           yFract="0.48621435"
                           z3="26.60048"
                           zFract="0.99869811"/>
                     <atom elementType="Cu"
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                           x3="14.02307"
                           xFract="0.99653795"
                           y3="6.6096"
                           yFract="0.74514296"
                           z3="26.5366"
                           zFract="0.99629977"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.14501"
                           xFract="0.08500379"
                           y3="7.40341"
                           yFract="0.8346343"
                           z3="14.70421"
                           zFract="0.55206021"/>
                     <atom elementType="Cu"
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                           xFract="0.08844844"
                           y3="5.17644"
                           yFract="0.58357357"
                           z3="14.64166"
                           zFract="0.54971181"/>
                     <atom elementType="Cu"
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                           x3="10.29336"
                           xFract="0.50817612"
                           y3="8.81333"
                           yFract="0.9935837"
                           z3="0.0466"
                           zFract="0.00174957"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96691"
                           xFract="0.83717728"
                           y3="0.67921"
                           yFract="0.07657174"
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               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.15265"
                           xFract="0.00395658"
                           y3="8.85446"
                           yFract="0.99822055"
                           z3="26.53664"
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                     <atom elementType="Cu"
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                           x3="3.81268"
                           xFract="0.33285868"
                           y3="0.69868"
                           yFract="0.07876672"
                           z3="14.66295"
                           zFract="0.55051113"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00059"
                           xFract="0.3248127"
                           y3="2.89894"
                           yFract="0.32681626"
                           z3="14.65985"
                           zFract="0.55039475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.81651"
                           xFract="0.24429932"
                           y3="2.2764"
                           yFract="0.2566333"
                           z3="12.41506"
                           zFract="0.46611553"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.53321"
                           xFract="0.24581896"
                           y3="0.0267"
                           yFract="0.00301006"
                           z3="12.43379"
                           zFract="0.46681874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38427"
                           xFract="0.01434605"
                           y3="2.14312"
                           yFract="0.24160778"
                           z3="12.48554"
                           zFract="0.46876166"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24074"
                           xFract="0.99873136"
                           y3="0.0195"
                           yFract="0.00219836"
                           z3="12.57599"
                           zFract="0.47215755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37143"
                           xFract="0.41176434"
                           y3="3.73074"
                           yFract="0.42059045"
                           z3="10.41459"
                           zFract="0.39100916"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10446"
                           xFract="0.41225157"
                           y3="1.52764"
                           yFract="0.17222074"
                           z3="10.37789"
                           zFract="0.38963128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92304"
                           xFract="0.17138957"
                           y3="3.75437"
                           yFract="0.42325442"
                           z3="10.45308"
                           zFract="0.39245424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.44154"
                           xFract="0.15854363"
                           y3="1.41623"
                           yFract="0.15966077"
                           z3="10.43538"
                           zFract="0.39178971"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.43061"
                           xFract="0.42359337"
                           y3="3.62339"
                           yFract="0.40848819"
                           z3="4.1630"
                           zFract="0.15629719"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05612"
                           xFract="0.40841755"
                           y3="1.51193"
                           yFract="0.17044965"
                           z3="4.16115"
                           zFract="0.15622773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87288"
                           xFract="0.17377904"
                           y3="3.6251"
                           yFract="0.40868097"
                           z3="4.21269"
                           zFract="0.15816277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61929"
                           xFract="0.17316848"
                           y3="1.46465"
                           yFract="0.16511947"
                           z3="4.19744"
                           zFract="0.15759022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.31688"
                           xFract="0.09031223"
                           y3="0.67872"
                           yFract="0.0765165"
                           z3="2.13185"
                           zFract="0.08003895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45371"
                           xFract="0.07362426"
                           y3="2.94382"
                           yFract="0.33187587"
                           z3="2.04536"
                           zFract="0.07679174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96186"
                           xFract="0.34625388"
                           y3="0.71943"
                           yFract="0.081106"
                           z3="2.18287"
                           zFract="0.08195447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19297"
                           xFract="0.33856553"
                           y3="2.98817"
                           yFract="0.33687573"
                           z3="2.12663"
                           zFract="0.07984297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86114"
                           xFract="0.2470823"
                           y3="2.30433"
                           yFract="0.25978203"
                           z3="0.04551"
                           zFract="0.00170864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62998"
                           xFract="0.25499969"
                           y3="0.03144"
                           yFract="0.00354443"
                           z3="26.59049"
                           zFract="0.99832304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53557"
                           xFract="0.99494687"
                           y3="2.32935"
                           yFract="0.26260269"
                           z3="0.03471"
                           zFract="0.00130316"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63587"
                           xFract="0.09379848"
                           y3="2.90143"
                           yFract="0.32709697"
                           z3="14.36726"
                           zFract="0.53940964"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16554"
                           xFract="0.06879036"
                           y3="0.7984"
                           yFract="0.0900088"
                           z3="14.55153"
                           zFract="0.54632794"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68613"
                           xFract="0.00637545"
                           y3="4.53941"
                           yFract="0.51175705"
                           z3="0.0337"
                           zFract="0.00126525"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28519"
                           xFract="0.32333149"
                           y3="5.15021"
                           yFract="0.58061649"
                           z3="14.6595"
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                           xFract="0.33171058"
                           y3="7.33905"
                           yFract="0.82737858"
                           z3="14.72917"
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                           xFract="0.25829665"
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                           xFract="0.99695113"
                           y3="6.68598"
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                           xFract="0.00532287"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.10797"
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                           y3="7.28813"
                           yFract="0.82163804"
                           z3="2.08927"
                           zFract="0.07844031"/>
                     <atom elementType="Cu"
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                           y3="5.13828"
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                           z3="2.12279"
                           zFract="0.0796988"/>
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                           y3="7.33093"
                           yFract="0.82646316"
                           z3="2.01989"
                           zFract="0.07583549"/>
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                           xFract="0.25526081"
                           y3="6.62386"
                           yFract="0.74675059"
                           z3="0.05445"
                           zFract="0.00204429"/>
                     <atom elementType="Cu"
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                           xFract="0.26519906"
                           y3="4.3102"
                           yFract="0.48591673"
                           z3="26.59524"
                           zFract="0.99850137"/>
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                           x3="14.02232"
                           xFract="0.99645627"
                           y3="6.60975"
                           yFract="0.74515987"
                           z3="26.52854"
                           zFract="0.99599717"/>
                     <atom elementType="Cu"
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                           x3="5.14641"
                           xFract="0.08509933"
                           y3="7.40414"
                           yFract="0.8347166"
                           z3="14.70975"
                           zFract="0.55226821"/>
                     <atom elementType="Cu"
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                           xFract="0.08847301"
                           y3="5.17616"
                           yFract="0.583542"
                           z3="14.64308"
                           zFract="0.54976513"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.2952"
                           xFract="0.50834675"
                           y3="8.81349"
                           yFract="0.99360174"
                           z3="0.04662"
                           zFract="0.00175032"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96458"
                           xFract="0.83725024"
                           y3="0.67388"
                           yFract="0.07597085"
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               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.15532"
                           xFract="0.00430012"
                           y3="8.85299"
                           yFract="0.99805483"
                           z3="26.53143"
                           zFract="0.99610567"/>
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                           x3="3.80633"
                           xFract="0.33248335"
                           y3="0.69434"
                           yFract="0.07827744"
                           z3="14.66442"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.9965"
                           xFract="0.32467212"
                           y3="2.89435"
                           yFract="0.3262988"
                           z3="14.6616"
                           zFract="0.55046045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.8212"
                           xFract="0.24484572"
                           y3="2.27483"
                           yFract="0.2564563"
                           z3="12.40224"
                           zFract="0.46563421"/>
                     <atom elementType="Cu"
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                           x3="2.53469"
                           xFract="0.24611171"
                           y3="0.02407"
                           yFract="0.00271357"
                           z3="12.43165"
                           zFract="0.46673839"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38521"
                           xFract="0.01449081"
                           y3="2.14218"
                           yFract="0.24150181"
                           z3="12.48159"
                           zFract="0.46861336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24195"
                           xFract="0.99899549"
                           y3="0.01691"
                           yFract="0.00190637"
                           z3="12.57744"
                           zFract="0.47221199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37157"
                           xFract="0.41180789"
                           y3="3.73021"
                           yFract="0.4205307"
                           z3="10.4124"
                           zFract="0.39092694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10311"
                           xFract="0.41206508"
                           y3="1.52861"
                           yFract="0.17233009"
                           z3="10.37531"
                           zFract="0.38953442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92328"
                           xFract="0.17122417"
                           y3="3.75772"
                           yFract="0.42363208"
                           z3="10.44859"
                           zFract="0.39228567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4401"
                           xFract="0.15853663"
                           y3="1.41386"
                           yFract="0.15939358"
                           z3="10.42771"
                           zFract="0.39150174"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.43379"
                           xFract="0.42403462"
                           y3="3.62107"
                           yFract="0.40822665"
                           z3="4.16822"
                           zFract="0.15649317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05692"
                           xFract="0.40857964"
                           y3="1.51044"
                           yFract="0.17028167"
                           z3="4.16349"
                           zFract="0.15631558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87417"
                           xFract="0.17394388"
                           y3="3.62441"
                           yFract="0.40860318"
                           z3="4.21275"
                           zFract="0.15816502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62159"
                           xFract="0.17371602"
                           y3="1.45892"
                           yFract="0.16447349"
                           z3="4.19852"
                           zFract="0.15763076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32142"
                           xFract="0.09110835"
                           y3="0.67246"
                           yFract="0.07581077"
                           z3="2.13176"
                           zFract="0.08003557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45273"
                           xFract="0.07363568"
                           y3="2.94192"
                           yFract="0.33166167"
                           z3="2.04544"
                           zFract="0.07679474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96672"
                           xFract="0.34685576"
                           y3="0.71717"
                           yFract="0.08085121"
                           z3="2.18415"
                           zFract="0.08200252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19225"
                           xFract="0.33860628"
                           y3="2.9862"
                           yFract="0.33665364"
                           z3="2.12932"
                           zFract="0.07994397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86167"
                           xFract="0.24702469"
                           y3="2.30627"
                           yFract="0.26000074"
                           z3="0.04995"
                           zFract="0.00187534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63457"
                           xFract="0.25518402"
                           y3="0.03612"
                           yFract="0.00407204"
                           z3="26.5890"
                           zFract="0.9982671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53775"
                           xFract="0.99480967"
                           y3="2.33556"
                           yFract="0.26330279"
                           z3="0.03396"
                           zFract="0.00127501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63566"
                           xFract="0.09392002"
                           y3="2.89891"
                           yFract="0.32681288"
                           z3="14.35506"
                           zFract="0.5389516"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16288"
                           xFract="0.06848725"
                           y3="0.79917"
                           yFract="0.0900956"
                           z3="14.54798"
                           zFract="0.54619466"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69099"
                           xFract="0.00665717"
                           y3="4.54283"
                           yFract="0.51214261"
                           z3="0.03293"
                           zFract="0.00123634"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2801"
                           xFract="0.32304817"
                           y3="5.14642"
                           yFract="0.58018922"
                           z3="14.66178"
                           zFract="0.55046721"/>
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                           xFract="0.33133764"
                           y3="7.33853"
                           yFract="0.82731996"
                           z3="14.73484"
                           zFract="0.5532102"/>
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                           xFract="0.25782719"
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                           z3="12.52506"
                           zFract="0.47024541"/>
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                           z3="12.50995"
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                           xFract="0.99722516"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.90868074"
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                     <atom elementType="Cu"
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                           zFract="0.16093429"/>
                     <atom elementType="Cu"
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                           y3="5.10238"
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                           z3="2.0038"
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                     <atom elementType="Cu"
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                           y3="7.28369"
                           yFract="0.82113749"
                           z3="2.08863"
                           zFract="0.07841629"/>
                     <atom elementType="Cu"
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                           y3="5.13814"
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                           z3="2.12859"
                           zFract="0.07991656"/>
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                           y3="7.32894"
                           yFract="0.82623882"
                           z3="2.0196"
                           zFract="0.0758246"/>
                     <atom elementType="Cu"
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                           x3="6.43717"
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                           y3="6.62157"
                           yFract="0.74649242"
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                     <atom elementType="Cu"
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                           xFract="0.26566313"
                           y3="4.30893"
                           yFract="0.48577355"
                           z3="26.58956"
                           zFract="0.99828812"/>
                     <atom elementType="Cu"
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                           x3="14.02239"
                           xFract="0.99640955"
                           y3="6.6107"
                           yFract="0.74526697"
                           z3="26.52035"
                           zFract="0.99568968"/>
                     <atom elementType="Cu"
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                           x3="5.14771"
                           xFract="0.08518848"
                           y3="7.40481"
                           yFract="0.83479213"
                           z3="14.71537"
                           zFract="0.55247921"/>
                     <atom elementType="Cu"
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                           xFract="0.08841719"
                           y3="5.17573"
                           yFract="0.58349352"
                           z3="14.6446"
                           zFract="0.54982219"/>
                     <atom elementType="Cu"
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                           x3="10.29666"
                           xFract="0.5084301"
                           y3="8.81454"
                           yFract="0.99372011"
                           z3="0.04602"
                           zFract="0.00172779"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96167"
                           xFract="0.8372801"
                           y3="0.66831"
                           yFract="0.07534291"
                           z3="14.71553"
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               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.15816"
                           xFract="0.00466307"
                           y3="8.85147"
                           yFract="0.99788347"
                           z3="26.52656"
                           zFract="0.99592283"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.79907"
                           xFract="0.33204059"
                           y3="0.68962"
                           yFract="0.07774532"
                           z3="14.6657"
                           zFract="0.55061438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99316"
                           xFract="0.32461715"
                           y3="2.88954"
                           yFract="0.32575654"
                           z3="14.66325"
                           zFract="0.5505224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82708"
                           xFract="0.24556523"
                           y3="2.27225"
                           yFract="0.25616544"
                           z3="12.38847"
                           zFract="0.46511723"/>
                     <atom elementType="Cu"
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                           x3="2.53681"
                           xFract="0.24651429"
                           y3="0.0206"
                           yFract="0.00232237"
                           z3="12.43045"
                           zFract="0.46669334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38497"
                           xFract="0.01447922"
                           y3="2.14197"
                           yFract="0.24147813"
                           z3="12.47744"
                           zFract="0.46845755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24342"
                           xFract="0.99932672"
                           y3="0.01358"
                           yFract="0.00153096"
                           z3="12.57876"
                           zFract="0.47226155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37206"
                           xFract="0.41191435"
                           y3="3.72917"
                           yFract="0.42041346"
                           z3="10.41044"
                           zFract="0.39085335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10177"
                           xFract="0.41190607"
                           y3="1.52911"
                           yFract="0.17238646"
                           z3="10.37327"
                           zFract="0.38945783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92251"
                           xFract="0.17096297"
                           y3="3.76102"
                           yFract="0.42400411"
                           z3="10.44327"
                           zFract="0.39208593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.43988"
                           xFract="0.15862958"
                           y3="1.41183"
                           yFract="0.15916473"
                           z3="10.41889"
                           zFract="0.3911706"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.43722"
                           xFract="0.4244766"
                           y3="3.61917"
                           yFract="0.40801245"
                           z3="4.17465"
                           zFract="0.15673458"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05879"
                           xFract="0.40888848"
                           y3="1.5082"
                           yFract="0.17002914"
                           z3="4.1665"
                           zFract="0.15642859"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87531"
                           xFract="0.17405236"
                           y3="3.62446"
                           yFract="0.40860882"
                           z3="4.21235"
                           zFract="0.15815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62357"
                           xFract="0.17428869"
                           y3="1.45219"
                           yFract="0.16371477"
                           z3="4.1995"
                           zFract="0.15766756"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32638"
                           xFract="0.09196971"
                           y3="0.66577"
                           yFract="0.07505656"
                           z3="2.1311"
                           zFract="0.08001079"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45299"
                           xFract="0.07378395"
                           y3="2.93974"
                           yFract="0.33141591"
                           z3="2.04618"
                           zFract="0.07682253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97102"
                           xFract="0.34741707"
                           y3="0.71466"
                           yFract="0.08056824"
                           z3="2.18441"
                           zFract="0.08201228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19058"
                           xFract="0.33860276"
                           y3="2.98337"
                           yFract="0.3363346"
                           z3="2.13207"
                           zFract="0.08004721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86208"
                           xFract="0.24699764"
                           y3="2.30746"
                           yFract="0.26013489"
                           z3="0.05483"
                           zFract="0.00205856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63918"
                           xFract="0.25534099"
                           y3="0.04132"
                           yFract="0.00465827"
                           z3="26.58792"
                           zFract="0.99822655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54016"
                           xFract="0.9947045"
                           y3="2.3416"
                           yFract="0.26398372"
                           z3="0.03269"
                           zFract="0.00122733"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63443"
                           xFract="0.09393014"
                           y3="2.8966"
                           yFract="0.32655246"
                           z3="14.34384"
                           zFract="0.53853035"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16122"
                           xFract="0.06831785"
                           y3="0.7993"
                           yFract="0.09011026"
                           z3="14.54474"
                           zFract="0.54607301"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69512"
                           xFract="0.00691214"
                           y3="4.54546"
                           yFract="0.51243911"
                           z3="0.03167"
                           zFract="0.00118903"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.32284505"
                           y3="5.14216"
                           yFract="0.57970896"
                           z3="14.66411"
                           zFract="0.55055469"/>
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                           xFract="0.33091196"
                           y3="7.33853"
                           yFract="0.82731996"
                           z3="14.74036"
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                           yFract="0.7468994"
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                           xFract="0.24840963"
                           y3="4.44692"
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                           xFract="0.99758265"
                           y3="6.68626"
                           yFract="0.75378534"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.09653"
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                           y3="7.27972"
                           yFract="0.82068993"
                           z3="2.08788"
                           zFract="0.07838813"/>
                     <atom elementType="Cu"
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                           y3="5.13837"
                           yFract="0.57928169"
                           z3="2.13515"
                           zFract="0.08016285"/>
                     <atom elementType="Cu"
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                           y3="7.32731"
                           yFract="0.82605506"
                           z3="2.02015"
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                     <atom elementType="Cu"
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                           xFract="0.25512488"
                           y3="6.61917"
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                           z3="0.05574"
                           zFract="0.00209272"/>
                     <atom elementType="Cu"
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                           x3="5.21256"
                           xFract="0.26601967"
                           y3="4.3091"
                           yFract="0.48579272"
                           z3="26.5834"
                           zFract="0.99805685"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.02336"
                           xFract="0.99640166"
                           y3="6.61252"
                           yFract="0.74547215"
                           z3="26.51197"
                           zFract="0.99537505"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.14891"
                           xFract="0.08527069"
                           y3="7.40543"
                           yFract="0.83486203"
                           z3="14.72112"
                           zFract="0.55269509"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.89201"
                           xFract="0.08827373"
                           y3="5.17514"
                           yFract="0.58342701"
                           z3="14.64623"
                           zFract="0.54988339"/>
                     <atom elementType="Cu"
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                           x3="10.29775"
                           xFract="0.50842435"
                           y3="8.81653"
                           yFract="0.99394446"
                           z3="0.04475"
                           zFract="0.00168011"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.95815"
                           xFract="0.83726619"
                           y3="0.66246"
                           yFract="0.0746834"
                           z3="14.72319"
                           zFract="0.55277281"/>
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               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.1612"
                           xFract="0.00504894"
                           y3="8.84989"
                           yFract="0.99770535"
                           z3="26.52204"
                           zFract="0.99575313"/>
                     <atom elementType="Cu"
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                           x3="3.79081"
                           xFract="0.33152445"
                           y3="0.68447"
                           yFract="0.07716473"
                           z3="14.66678"
                           zFract="0.55065493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99059"
                           xFract="0.32465315"
                           y3="2.88445"
                           yFract="0.32518271"
                           z3="14.66479"
                           zFract="0.55058022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83418"
                           xFract="0.24646303"
                           y3="2.26862"
                           yFract="0.25575621"
                           z3="12.37368"
                           zFract="0.46456195"/>
                     <atom elementType="Cu"
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                           x3="2.53961"
                           xFract="0.24703117"
                           y3="0.01628"
                           yFract="0.00183535"
                           z3="12.43023"
                           zFract="0.46668508"/>
                     <atom elementType="Cu"
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                           x3="1.38349"
                           xFract="0.01430372"
                           y3="2.14252"
                           yFract="0.24154014"
                           z3="12.47299"
                           zFract="0.46829048"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24516"
                           xFract="0.99972658"
                           y3="0.0095"
                           yFract="0.001071"
                           z3="12.57995"
                           zFract="0.47230622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37287"
                           xFract="0.41208137"
                           y3="3.72761"
                           yFract="0.42023759"
                           z3="10.40874"
                           zFract="0.39078952"/>
                     <atom elementType="Cu"
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                           x3="5.10048"
                           xFract="0.411779"
                           y3="1.52913"
                           yFract="0.17238872"
                           z3="10.37175"
                           zFract="0.38940076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92066"
                           xFract="0.17059859"
                           y3="3.76428"
                           yFract="0.42437163"
                           z3="10.43705"
                           zFract="0.39185241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4409"
                           xFract="0.15882442"
                           y3="1.41014"
                           yFract="0.1589742"
                           z3="10.40886"
                           zFract="0.39079403"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.44096"
                           xFract="0.42492573"
                           y3="3.61768"
                           yFract="0.40784447"
                           z3="4.18237"
                           zFract="0.15702442"/>
                     <atom elementType="Cu"
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                           x3="5.06182"
                           xFract="0.40935567"
                           y3="1.50516"
                           yFract="0.16968642"
                           z3="4.17025"
                           zFract="0.15656938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87632"
                           xFract="0.174107"
                           y3="3.62524"
                           yFract="0.40869676"
                           z3="4.21143"
                           zFract="0.15811546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62522"
                           xFract="0.17489002"
                           y3="1.44438"
                           yFract="0.1628343"
                           z3="4.20034"
                           zFract="0.15769909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33179"
                           xFract="0.09290093"
                           y3="0.65862"
                           yFract="0.07425049"
                           z3="2.12982"
                           zFract="0.07996274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45458"
                           xFract="0.07408123"
                           y3="2.93722"
                           yFract="0.33113181"
                           z3="2.04766"
                           zFract="0.07687809"/>
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                           id="a26"
                           x3="3.97477"
                           xFract="0.34794102"
                           y3="0.71186"
                           yFract="0.08025258"
                           z3="2.1836"
                           zFract="0.08198187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18798"
                           xFract="0.33856086"
                           y3="2.97961"
                           yFract="0.33591071"
                           z3="2.13489"
                           zFract="0.08015309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86239"
                           xFract="0.24700423"
                           y3="2.30788"
                           yFract="0.26018224"
                           z3="0.06019"
                           zFract="0.0022598"/>
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                           id="a29"
                           x3="2.64381"
                           xFract="0.25546948"
                           y3="0.04706"
                           yFract="0.00530538"
                           z3="26.58728"
                           zFract="0.99820252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54282"
                           xFract="0.99463275"
                           y3="2.34748"
                           yFract="0.26464661"
                           z3="0.03085"
                           zFract="0.00115824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63212"
                           xFract="0.09382299"
                           y3="2.8945"
                           yFract="0.32631571"
                           z3="14.33356"
                           zFract="0.5381444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1606"
                           xFract="0.06828776"
                           y3="0.79876"
                           yFract="0.09004938"
                           z3="14.5418"
                           zFract="0.54596263"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69848"
                           xFract="0.00713929"
                           y3="4.54725"
                           yFract="0.51264091"
                           z3="0.02985"
                           zFract="0.0011207"/>
                     <atom elementType="Cu"
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                           xFract="0.32272884"
                           y3="5.13738"
                           yFract="0.57917008"
                           z3="14.66652"
                           zFract="0.55064517"/>
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                           xFract="0.33042779"
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                           yFract="0.82738422"
                           z3="14.74576"
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                           xFract="0.25629665"
                           y3="6.63117"
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                           zFract="0.46966648"/>
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                           xFract="0.99802497"
                           y3="6.68593"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.09038"
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                           z3="2.00256"
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                           yFract="0.82029309"
                           z3="2.08701"
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                           y3="5.13897"
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                           z3="2.14256"
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                           y3="7.32603"
                           yFract="0.82591075"
                           z3="2.02156"
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                           xFract="0.254934"
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                           yFract="0.74593776"
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                     <atom elementType="Cu"
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                           xFract="0.26626555"
                           y3="4.3108"
                           yFract="0.48598437"
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                           zFract="0.99780605"/>
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                           xFract="0.9964376"
                           y3="6.61526"
                           yFract="0.74578105"
                           z3="26.50334"
                           zFract="0.99505105"/>
                     <atom elementType="Cu"
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                           x3="5.14997"
                           xFract="0.08534262"
                           y3="7.40599"
                           yFract="0.83492516"
                           z3="14.72706"
                           zFract="0.5529181"/>
                     <atom elementType="Cu"
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                           y3="5.17433"
                           yFract="0.58333569"
                           z3="14.64799"
                           zFract="0.54994947"/>
                     <atom elementType="Cu"
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                           x3="10.29845"
                           xFract="0.50832528"
                           y3="8.8195"
                           yFract="0.99427929"
                           z3="0.04275"
                           zFract="0.00160502"/>
                     <atom elementType="Cu"
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                           x3="8.95398"
                           xFract="0.83720741"
                           y3="0.65628"
                           yFract="0.07398669"
                           z3="14.73136"
                           zFract="0.55307954"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.16448"
                           xFract="0.00546162"
                           y3="8.84825"
                           yFract="0.99752046"
                           z3="26.51786"
                           zFract="0.99559619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.78147"
                           xFract="0.33092935"
                           y3="0.67885"
                           yFract="0.07653115"
                           z3="14.66763"
                           zFract="0.55068684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98879"
                           xFract="0.32478349"
                           y3="2.87902"
                           yFract="0.32457055"
                           z3="14.6662"
                           zFract="0.55063315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.84251"
                           xFract="0.24754125"
                           y3="2.26392"
                           yFract="0.25522635"
                           z3="12.35778"
                           zFract="0.46396499"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54313"
                           xFract="0.24766851"
                           y3="0.01107"
                           yFract="0.00124799"
                           z3="12.43103"
                           zFract="0.46671512"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38071"
                           xFract="0.01395902"
                           y3="2.14382"
                           yFract="0.2416867"
                           z3="12.46814"
                           zFract="0.46810839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00471"
                           xFract="0.00019886"
                           y3="0.00463"
                           yFract="0.00052197"
                           z3="12.5810"
                           zFract="0.47234564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37401"
                           xFract="0.41231104"
                           y3="3.72551"
                           yFract="0.42000084"
                           z3="10.40733"
                           zFract="0.39073659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09928"
                           xFract="0.41169002"
                           y3="1.52863"
                           yFract="0.17233235"
                           z3="10.37076"
                           zFract="0.38936359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91766"
                           xFract="0.17012475"
                           y3="3.76749"
                           yFract="0.42473352"
                           z3="10.42984"
                           zFract="0.39158171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4432"
                           xFract="0.15912282"
                           y3="1.40883"
                           yFract="0.15882652"
                           z3="10.39757"
                           zFract="0.39037015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.44504"
                           xFract="0.42538495"
                           y3="3.6166"
                           yFract="0.40772271"
                           z3="4.19146"
                           zFract="0.1573657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.06607"
                           xFract="0.40999101"
                           y3="1.50125"
                           yFract="0.16924562"
                           z3="4.17476"
                           zFract="0.15673871"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87719"
                           xFract="0.17410739"
                           y3="3.62674"
                           yFract="0.40886586"
                           z3="4.20998"
                           zFract="0.15806102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62653"
                           xFract="0.17552467"
                           y3="1.43539"
                           yFract="0.1618208"
                           z3="4.20105"
                           zFract="0.15772575"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33767"
                           xFract="0.09390567"
                           y3="0.65098"
                           yFract="0.07338919"
                           z3="2.12789"
                           zFract="0.07989028"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45759"
                           xFract="0.0745397"
                           y3="2.9343"
                           yFract="0.33080262"
                           z3="2.04993"
                           zFract="0.07696332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97797"
                           xFract="0.34842988"
                           y3="0.70873"
                           yFract="0.07989972"
                           z3="2.18163"
                           zFract="0.08190791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18445"
                           xFract="0.33848453"
                           y3="2.97485"
                           yFract="0.33537408"
                           z3="2.1378"
                           zFract="0.08026234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86262"
                           xFract="0.24704867"
                           y3="2.30749"
                           yFract="0.26013827"
                           z3="0.06608"
                           zFract="0.00248093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64846"
                           xFract="0.25556553"
                           y3="0.05341"
                           yFract="0.00602125"
                           z3="26.58711"
                           zFract="0.99819614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54575"
                           xFract="0.99459414"
                           y3="2.35324"
                           yFract="0.26529597"
                           z3="0.02842"
                           zFract="0.00106701"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62869"
                           xFract="0.09359408"
                           y3="2.89262"
                           yFract="0.32610376"
                           z3="14.3242"
                           zFract="0.53779298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16108"
                           xFract="0.06840508"
                           y3="0.79751"
                           yFract="0.08990846"
                           z3="14.53919"
                           zFract="0.54586464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70103"
                           xFract="0.00733865"
                           y3="4.54813"
                           yFract="0.51274012"
                           z3="0.02742"
                           zFract="0.00102947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26827"
                           xFract="0.32270488"
                           y3="5.13202"
                           yFract="0.57856581"
                           z3="14.66904"
                           zFract="0.55073978"/>
                     <atom elementType="Cu"
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                           xFract="0.32988123"
                           y3="7.34024"
                           yFract="0.82751274"
                           z3="14.75105"
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                     <atom elementType="Cu"
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                           xFract="0.25522115"
                           y3="6.63842"
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                           z3="12.54307"
                           zFract="0.47092159"/>
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                           xFract="0.24772118"
                           y3="4.4556"
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                           z3="12.50992"
                           zFract="0.46967699"/>
                     <atom elementType="Cu"
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                           x3="14.08742"
                           xFract="0.99855466"
                           y3="6.68528"
                           yFract="0.75367486"
                           z3="12.70485"
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                           xFract="0.00415977"
                           y3="4.41658"
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                     <atom elementType="Cu"
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                           xFract="0.41908361"
                           y3="8.1411"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.16056298"/>
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                           xFract="0.16468259"
                           y3="8.0353"
                           yFract="0.90587135"
                           z3="4.18119"
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                     <atom elementType="Cu"
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                           xFract="0.16499899"
                           y3="5.8331"
                           yFract="0.6576031"
                           z3="4.29428"
                           zFract="0.16122601"/>
                     <atom elementType="Cu"
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                           xFract="0.09900346"
                           y3="5.08388"
                           yFract="0.57313868"
                           z3="2.00311"
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                     <atom elementType="Cu"
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                           xFract="0.08129779"
                           y3="7.27314"
                           yFract="0.81994812"
                           z3="2.08602"
                           zFract="0.07831829"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.33887"
                           xFract="0.32915187"
                           y3="5.13993"
                           yFract="0.57945756"
                           z3="2.15089"
                           zFract="0.0807538"/>
                     <atom elementType="Cu"
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                           x3="7.61214"
                           xFract="0.33028985"
                           y3="7.32511"
                           yFract="0.82580703"
                           z3="2.02387"
                           zFract="0.07598491"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.42689"
                           xFract="0.25465534"
                           y3="6.61399"
                           yFract="0.74563788"
                           z3="0.05517"
                           zFract="0.00207132"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.21935"
                           xFract="0.26640188"
                           y3="4.31408"
                           yFract="0.48635415"
                           z3="26.56948"
                           zFract="0.99753423"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.02833"
                           xFract="0.99652163"
                           y3="6.6190"
                           yFract="0.74620269"
                           z3="26.49439"
                           zFract="0.99471503"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.15088"
                           xFract="0.08540553"
                           y3="7.40645"
                           yFract="0.83497702"
                           z3="14.73325"
                           zFract="0.5531505"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.88502"
                           xFract="0.08769669"
                           y3="5.17327"
                           yFract="0.58321619"
                           z3="14.64992"
                           zFract="0.55002193"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.29877"
                           xFract="0.50812992"
                           y3="8.82352"
                           yFract="0.99473249"
                           z3="0.03998"
                           zFract="0.00150102"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.94912"
                           xFract="0.837101"
                           y3="0.64975"
                           yFract="0.07325052"
                           z3="14.74012"
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               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.16804"
                           xFract="0.00590445"
                           y3="8.84656"
                           yFract="0.99732994"
                           z3="26.51404"
                           zFract="0.99545277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.77097"
                           xFract="0.3302503"
                           y3="0.67271"
                           yFract="0.07583895"
                           z3="14.66823"
                           zFract="0.55070937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98778"
                           xFract="0.32501238"
                           y3="2.87321"
                           yFract="0.32391555"
                           z3="14.66747"
                           zFract="0.55068083"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85208"
                           xFract="0.24880083"
                           y3="2.25815"
                           yFract="0.25457586"
                           z3="12.3407"
                           zFract="0.46332373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54739"
                           xFract="0.24842771"
                           y3="0.00498"
                           yFract="0.00056143"
                           z3="12.43287"
                           zFract="0.4667842"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37658"
                           xFract="0.01344024"
                           y3="2.14587"
                           yFract="0.24191781"
                           z3="12.46276"
                           zFract="0.4679064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.12828"
                           xFract="0.00074696"
                           y3="8.86919"
                           yFract="0.99988116"
                           z3="12.58193"
                           zFract="0.47238056"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37544"
                           xFract="0.41259947"
                           y3="3.72287"
                           yFract="0.41970322"
                           z3="10.40625"
                           zFract="0.39069604"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09822"
                           xFract="0.41164685"
                           y3="1.52756"
                           yFract="0.17221172"
                           z3="10.37029"
                           zFract="0.38934594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91344"
                           xFract="0.16953462"
                           y3="3.77065"
                           yFract="0.42508977"
                           z3="10.42157"
                           zFract="0.39127122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.44682"
                           xFract="0.15952811"
                           y3="1.40791"
                           yFract="0.1587228"
                           z3="10.38498"
                           zFract="0.38989747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4495"
                           xFract="0.42585985"
                           y3="3.6159"
                           yFract="0.4076438"
                           z3="4.20197"
                           zFract="0.15776029"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.07162"
                           xFract="0.410804"
                           y3="1.49644"
                           yFract="0.16870336"
                           z3="4.18009"
                           zFract="0.15693882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87792"
                           xFract="0.17405352"
                           y3="3.62896"
                           yFract="0.40911614"
                           z3="4.20797"
                           zFract="0.15798556"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62748"
                           xFract="0.1761952"
                           y3="1.42514"
                           yFract="0.16066525"
                           z3="4.2016"
                           zFract="0.1577464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34406"
                           xFract="0.09499007"
                           y3="0.64281"
                           yFract="0.07246813"
                           z3="2.12524"
                           zFract="0.07979078"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.46213"
                           xFract="0.07517404"
                           y3="2.93091"
                           yFract="0.33042044"
                           z3="2.05307"
                           zFract="0.07708121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98061"
                           xFract="0.34888548"
                           y3="0.70522"
                           yFract="0.07950401"
                           z3="2.17842"
                           zFract="0.08178739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18002"
                           xFract="0.33838121"
                           y3="2.96901"
                           yFract="0.3347157"
                           z3="2.14081"
                           zFract="0.08037535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86282"
                           xFract="0.24713753"
                           y3="2.30626"
                           yFract="0.25999961"
                           z3="0.07256"
                           zFract="0.00272422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65316"
                           xFract="0.25562983"
                           y3="0.06041"
                           yFract="0.00681041"
                           z3="26.58746"
                           zFract="0.99820928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54896"
                           xFract="0.99458906"
                           y3="2.35889"
                           yFract="0.26593293"
                           z3="0.02537"
                           zFract="0.0009525"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62411"
                           xFract="0.09323936"
                           y3="2.89098"
                           yFract="0.32591888"
                           z3="14.31576"
                           zFract="0.53747611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16271"
                           xFract="0.0686764"
                           y3="0.79552"
                           yFract="0.08968412"
                           z3="14.53693"
                           zFract="0.54577979"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70274"
                           xFract="0.00750898"
                           y3="4.54807"
                           yFract="0.51273335"
                           z3="0.02434"
                           zFract="0.00091383"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26555"
                           xFract="0.32277809"
                           y3="5.12601"
                           yFract="0.57788827"
                           z3="14.6717"
                           zFract="0.55083965"/>
                     <atom elementType="Cu"
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                           xFract="0.32926724"
                           y3="7.34197"
                           yFract="0.82770777"
                           z3="14.75625"
                           zFract="0.55401402"/>
                     <atom elementType="Cu"
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                           xFract="0.25392968"
                           y3="6.64699"
                           yFract="0.74935818"
                           z3="12.55141"
                           zFract="0.47123471"/>
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                           y3="4.46092"
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                           z3="12.5105"
                           zFract="0.46969877"/>
                     <atom elementType="Cu"
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                           x3="14.09319"
                           xFract="0.99917211"
                           y3="6.68432"
                           yFract="0.75356663"
                           z3="12.7099"
                           zFract="0.47718511"/>
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                           xFract="0.00363338"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.02538"
                           yFract="0.904753"
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                           zFract="0.15693507"/>
                     <atom elementType="Cu"
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                           z3="4.29521"
                           zFract="0.16126093"/>
                     <atom elementType="Cu"
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                           y3="5.07699"
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                           z3="2.00449"
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                     <atom elementType="Cu"
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                           xFract="0.08091128"
                           y3="7.27054"
                           yFract="0.81965501"
                           z3="2.08488"
                           zFract="0.07827549"/>
                     <atom elementType="Cu"
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                           xFract="0.32947066"
                           y3="5.14122"
                           yFract="0.57960299"
                           z3="2.16024"
                           zFract="0.08110484"/>
                     <atom elementType="Cu"
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                           y3="7.32451"
                           yFract="0.82573939"
                           z3="2.02709"
                           zFract="0.07610581"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.42142"
                           xFract="0.25428024"
                           y3="6.61117"
                           yFract="0.74531996"
                           z3="0.05413"
                           zFract="0.00203228"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.22245"
                           xFract="0.26642664"
                           y3="4.31901"
                           yFract="0.48690994"
                           z3="26.56164"
                           zFract="0.99723988"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.0325"
                           xFract="0.99665876"
                           y3="6.62379"
                           yFract="0.74674269"
                           z3="26.48508"
                           zFract="0.99436549"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.1516"
                           xFract="0.08545554"
                           y3="7.40681"
                           yFract="0.8350176"
                           z3="14.73976"
                           zFract="0.55339492"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.87962"
                           xFract="0.08724613"
                           y3="5.17191"
                           yFract="0.58306287"
                           z3="14.65203"
                           zFract="0.55010115"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.29871"
                           xFract="0.50783602"
                           y3="8.82863"
                           yFract="0.99530857"
                           z3="0.03637"
                           zFract="0.00136549"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.94353"
                           xFract="0.83694531"
                           y3="0.64283"
                           yFract="0.07247038"
                           z3="14.74956"
                           zFract="0.55376285"/>
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               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.17194"
                           xFract="0.00638274"
                           y3="8.84483"
                           yFract="0.9971349"
                           z3="26.51062"
                           zFract="0.99532437"/>
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                           x3="3.75924"
                           xFract="0.32948161"
                           y3="0.66603"
                           yFract="0.07508587"
                           z3="14.66853"
                           zFract="0.55072063"/>
                     <atom elementType="Cu"
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                           x3="4.98756"
                           xFract="0.32534377"
                           y3="2.86695"
                           yFract="0.32320982"
                           z3="14.66855"
                           zFract="0.55072138"/>
                     <atom elementType="Cu"
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                           x3="3.86282"
                           xFract="0.25023497"
                           y3="2.25131"
                           yFract="0.25380474"
                           z3="12.32244"
                           zFract="0.46263817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67369"
                           xFract="0.24931506"
                           y3="8.86825"
                           yFract="0.99977519"
                           z3="12.43582"
                           zFract="0.46689495"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37104"
                           xFract="0.01274096"
                           y3="2.14868"
                           yFract="0.2422346"
                           z3="12.45672"
                           zFract="0.46767963"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.13092"
                           xFract="0.00137111"
                           y3="8.86269"
                           yFract="0.99914837"
                           z3="12.58274"
                           zFract="0.47241097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37711"
                           xFract="0.41294233"
                           y3="3.71968"
                           yFract="0.41934359"
                           z3="10.40555"
                           zFract="0.39066976"/>
                     <atom elementType="Cu"
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                           x3="5.09736"
                           xFract="0.41165758"
                           y3="1.52588"
                           yFract="0.17202232"
                           z3="10.3703"
                           zFract="0.38934632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.9079"
                           xFract="0.16881899"
                           y3="3.77375"
                           yFract="0.42543925"
                           z3="10.41217"
                           zFract="0.3909183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45179"
                           xFract="0.16004096"
                           y3="1.40742"
                           yFract="0.15866756"
                           z3="10.37108"
                           zFract="0.3893756"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45437"
                           xFract="0.42635505"
                           y3="3.61555"
                           yFract="0.40760434"
                           z3="4.21395"
                           zFract="0.15821007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.07854"
                           xFract="0.41180486"
                           y3="1.49067"
                           yFract="0.16805287"
                           z3="4.18629"
                           zFract="0.1571716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87852"
                           xFract="0.1739492"
                           y3="3.63185"
                           yFract="0.40944194"
                           z3="4.20535"
                           zFract="0.15788719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62807"
                           xFract="0.17690667"
                           y3="1.41354"
                           yFract="0.15935751"
                           z3="4.20196"
                           zFract="0.15775992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35097"
                           xFract="0.09615568"
                           y3="0.6341"
                           yFract="0.07148619"
                           z3="2.12182"
                           zFract="0.07966238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4683"
                           xFract="0.07599853"
                           y3="2.92697"
                           yFract="0.32997626"
                           z3="2.05716"
                           zFract="0.07723476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9827"
                           xFract="0.34931106"
                           y3="0.70129"
                           yFract="0.07906096"
                           z3="2.17391"
                           zFract="0.08161807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17473"
                           xFract="0.33825931"
                           y3="2.96201"
                           yFract="0.33392655"
                           z3="2.14396"
                           zFract="0.08049361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86303"
                           xFract="0.24727697"
                           y3="2.30415"
                           yFract="0.25976173"
                           z3="0.07966"
                           zFract="0.00299078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65789"
                           xFract="0.25565816"
                           y3="0.0681"
                           yFract="0.00767735"
                           z3="26.58836"
                           zFract="0.99824307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.55244"
                           xFract="0.99461541"
                           y3="2.36445"
                           yFract="0.26655974"
                           z3="0.02168"
                           zFract="0.00081396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61833"
                           xFract="0.0927534"
                           y3="2.88959"
                           yFract="0.32576217"
                           z3="14.30819"
                           zFract="0.5371919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16556"
                           xFract="0.06911192"
                           y3="0.79273"
                           yFract="0.08936958"
                           z3="14.53502"
                           zFract="0.54570808"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70356"
                           xFract="0.00764879"
                           y3="4.54701"
                           yFract="0.51261385"
                           z3="0.02054"
                           zFract="0.00077116"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26349"
                           xFract="0.3229552"
                           y3="5.1193"
                           yFract="0.5771318"
                           z3="14.67452"
                           zFract="0.55094552"/>
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                           xFract="0.32858273"
                           y3="7.34431"
                           yFract="0.82797158"
                           z3="14.76137"
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                           xFract="0.25241915"
                           y3="6.6569"
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                           z3="12.51136"
                           zFract="0.46973106"/>
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                           xFract="0.99987523"
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                           yFract="0.75342571"
                           z3="12.71453"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.06967"
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                           z3="2.00673"
                           zFract="0.0753414"/>
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                           xFract="0.08049184"
                           y3="7.26842"
                           yFract="0.819416"
                           z3="2.08358"
                           zFract="0.07822669"/>
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                           y3="5.14281"
                           yFract="0.57978224"
                           z3="2.17069"
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                           z3="2.03124"
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                     <atom elementType="Cu"
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                           x3="6.41483"
                           xFract="0.25380595"
                           y3="6.60817"
                           yFract="0.74498175"
                           z3="0.05257"
                           zFract="0.00197371"/>
                     <atom elementType="Cu"
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                           xFract="0.2663415"
                           y3="4.32563"
                           yFract="0.48765625"
                           z3="26.5532"
                           zFract="0.99692301"/>
                     <atom elementType="Cu"
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                           x3="14.03792"
                           xFract="0.99685592"
                           y3="6.62968"
                           yFract="0.74740671"
                           z3="26.47534"
                           zFract="0.9939998"/>
                     <atom elementType="Cu"
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                           x3="5.15207"
                           xFract="0.08548902"
                           y3="7.40703"
                           yFract="0.83504241"
                           z3="14.74665"
                           zFract="0.5536536"/>
                     <atom elementType="Cu"
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                           xFract="0.08667821"
                           y3="5.17019"
                           yFract="0.58286896"
                           z3="14.65435"
                           zFract="0.55018825"/>
                     <atom elementType="Cu"
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                           x3="10.29827"
                           xFract="0.50744133"
                           y3="8.83487"
                           yFract="0.99601205"
                           z3="0.03188"
                           zFract="0.00119691"/>
                     <atom elementType="Cu"
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                           x3="8.93719"
                           xFract="0.83673949"
                           y3="0.6355"
                           yFract="0.07164403"
                           z3="14.75977"
                           zFract="0.55414618"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.17621"
                           xFract="0.00689771"
                           y3="8.84309"
                           yFract="0.99693874"
                           z3="26.50763"
                           zFract="0.99521211"/>
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                           x3="3.74623"
                           xFract="0.32862065"
                           y3="0.65877"
                           yFract="0.0742674"
                           z3="14.6685"
                           zFract="0.5507195"/>
                     <atom elementType="Cu"
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                           x3="4.98814"
                           xFract="0.32578145"
                           y3="2.86019"
                           yFract="0.32244772"
                           z3="14.66943"
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                     <atom elementType="Cu"
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                           x3="3.87467"
                           xFract="0.2518344"
                           y3="2.24346"
                           yFract="0.25291976"
                           z3="12.30299"
                           zFract="0.46190794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67957"
                           xFract="0.25033107"
                           y3="8.86041"
                           yFract="0.99889134"
                           z3="12.43989"
                           zFract="0.46704776"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36403"
                           xFract="0.01185758"
                           y3="2.15221"
                           yFract="0.24263256"
                           z3="12.44988"
                           zFract="0.46742283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.13389"
                           xFract="0.00207313"
                           y3="8.85538"
                           yFract="0.99832427"
                           z3="12.58343"
                           zFract="0.47243688"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37899"
                           xFract="0.41333557"
                           y3="3.71596"
                           yFract="0.41892421"
                           z3="10.40527"
                           zFract="0.39065925"/>
                     <atom elementType="Cu"
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                           x3="5.09678"
                           xFract="0.41173229"
                           y3="1.52355"
                           yFract="0.17175965"
                           z3="10.37074"
                           zFract="0.38936284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90098"
                           xFract="0.16797258"
                           y3="3.77678"
                           yFract="0.42578084"
                           z3="10.40157"
                           zFract="0.39052033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45812"
                           xFract="0.16065842"
                           y3="1.40743"
                           yFract="0.15866869"
                           z3="10.35589"
                           zFract="0.3888053"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4597"
                           xFract="0.42687712"
                           y3="3.61552"
                           yFract="0.40760096"
                           z3="4.22742"
                           zFract="0.1587158"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08687"
                           xFract="0.41299919"
                           y3="1.48391"
                           yFract="0.16729077"
                           z3="4.19336"
                           zFract="0.15743703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87899"
                           xFract="0.17379611"
                           y3="3.63538"
                           yFract="0.4098399"
                           z3="4.20211"
                           zFract="0.15776555"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62827"
                           xFract="0.17765955"
                           y3="1.40053"
                           yFract="0.15789081"
                           z3="4.20212"
                           zFract="0.15776592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3584"
                           xFract="0.09740193"
                           y3="0.62486"
                           yFract="0.07044451"
                           z3="2.11758"
                           zFract="0.07950319"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4762"
                           xFract="0.07702856"
                           y3="2.92238"
                           yFract="0.3294588"
                           z3="2.06226"
                           zFract="0.07742624"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98425"
                           xFract="0.34970928"
                           y3="0.69691"
                           yFract="0.07856717"
                           z3="2.16801"
                           zFract="0.08139656"/>
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                           id="a27"
                           x3="5.16863"
                           xFract="0.3381271"
                           y3="2.95379"
                           yFract="0.33299985"
                           z3="2.14726"
                           zFract="0.08061751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86332"
                           xFract="0.24747439"
                           y3="2.30115"
                           yFract="0.25942353"
                           z3="0.08743"
                           zFract="0.0032825"/>
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                           id="a29"
                           x3="2.66264"
                           xFract="0.25564785"
                           y3="0.07651"
                           yFract="0.00862547"
                           z3="26.58986"
                           zFract="0.99829939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.55621"
                           xFract="0.99467459"
                           y3="2.36993"
                           yFract="0.26717754"
                           z3="0.01732"
                           zFract="0.00065027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61134"
                           xFract="0.09213464"
                           y3="2.88846"
                           yFract="0.32563478"
                           z3="14.30149"
                           zFract="0.53694035"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16965"
                           xFract="0.06971472"
                           y3="0.78912"
                           yFract="0.0889626"
                           z3="14.53349"
                           zFract="0.54565064"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70346"
                           xFract="0.00775684"
                           y3="4.54492"
                           yFract="0.51237823"
                           z3="0.01598"
                           zFract="0.00059996"/>
                     <atom elementType="Cu"
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                           xFract="0.3232421"
                           y3="5.11182"
                           yFract="0.57628854"
                           z3="14.67754"
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                           xFract="0.32782423"
                           y3="7.34727"
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                           z3="14.76643"
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                           xFract="0.00065856"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.06191"
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                     <atom elementType="Cu"
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                           y3="7.26675"
                           yFract="0.81922773"
                           z3="2.08211"
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                           y3="5.14465"
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                           z3="2.1823"
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                           yFract="0.82570895"
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                           y3="6.60499"
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                           z3="0.05047"
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                           yFract="0.48859873"
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                     <atom elementType="Cu"
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                           x3="14.04469"
                           xFract="0.99712118"
                           y3="6.6367"
                           yFract="0.74819812"
                           z3="26.46514"
                           zFract="0.99361685"/>
                     <atom elementType="Cu"
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                           x3="5.15226"
                           xFract="0.08550532"
                           y3="7.40707"
                           yFract="0.83504692"
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                           zFract="0.55392992"/>
                     <atom elementType="Cu"
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                           xFract="0.08598401"
                           y3="5.16806"
                           yFract="0.58262883"
                           z3="14.6569"
                           zFract="0.55028399"/>
                     <atom elementType="Cu"
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                           x3="10.29747"
                           xFract="0.50694666"
                           y3="8.84226"
                           yFract="0.99684517"
                           z3="0.02645"
                           zFract="0.00099305"/>
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                           x3="8.93008"
                           xFract="0.83648331"
                           y3="0.62773"
                           yFract="0.07076806"
                           z3="14.77083"
                           zFract="0.55456142"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.1809"
                           xFract="0.00745256"
                           y3="8.84137"
                           yFract="0.99674483"
                           z3="26.5051"
                           zFract="0.99511713"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.73191"
                           xFract="0.32766335"
                           y3="0.65095"
                           yFract="0.0733858"
                           z3="14.66811"
                           zFract="0.55070486"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98951"
                           xFract="0.32632782"
                           y3="2.85287"
                           yFract="0.32162249"
                           z3="14.67005"
                           zFract="0.5507777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.88748"
                           xFract="0.25357999"
                           y3="2.23468"
                           yFract="0.25192993"
                           z3="12.28245"
                           zFract="0.46113677"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68628"
                           xFract="0.25147321"
                           y3="8.85177"
                           yFract="0.99791729"
                           z3="12.4451"
                           zFract="0.46724337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35554"
                           xFract="0.01079081"
                           y3="2.15643"
                           yFract="0.2431083"
                           z3="12.44212"
                           zFract="0.46713148"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.13715"
                           xFract="0.0028463"
                           y3="8.84731"
                           yFract="0.99741449"
                           z3="12.5840"
                           zFract="0.47245828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38099"
                           xFract="0.41376927"
                           y3="3.71173"
                           yFract="0.41844733"
                           z3="10.40547"
                           zFract="0.39066675"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0966"
                           xFract="0.41188552"
                           y3="1.52052"
                           yFract="0.17141806"
                           z3="10.37154"
                           zFract="0.38939287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.89261"
                           xFract="0.16699193"
                           y3="3.77968"
                           yFract="0.42610778"
                           z3="10.38976"
                           zFract="0.39007693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46583"
                           xFract="0.16138129"
                           y3="1.40796"
                           yFract="0.15872844"
                           z3="10.33949"
                           zFract="0.38818958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4655"
                           xFract="0.4274293"
                           y3="3.61577"
                           yFract="0.40762914"
                           z3="4.24235"
                           zFract="0.15927633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09662"
                           xFract="0.41438909"
                           y3="1.47614"
                           yFract="0.16641481"
                           z3="4.20132"
                           zFract="0.15773589"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87935"
                           xFract="0.17360071"
                           y3="3.63947"
                           yFract="0.410301"
                           z3="4.19822"
                           zFract="0.1576195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62809"
                           xFract="0.17845593"
                           y3="1.38609"
                           yFract="0.15626289"
                           z3="4.20205"
                           zFract="0.1577633"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36633"
                           xFract="0.09872518"
                           y3="0.61512"
                           yFract="0.06934646"
                           z3="2.11248"
                           zFract="0.07931172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48589"
                           xFract="0.0782745"
                           y3="2.91706"
                           yFract="0.32885904"
                           z3="2.06844"
                           zFract="0.07765826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98526"
                           xFract="0.35008353"
                           y3="0.69202"
                           yFract="0.07801589"
                           z3="2.16067"
                           zFract="0.08112098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16184"
                           xFract="0.33799854"
                           y3="2.94431"
                           yFract="0.33193111"
                           z3="2.15071"
                           zFract="0.08074704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86375"
                           xFract="0.24773677"
                           y3="2.29724"
                           yFract="0.25898273"
                           z3="0.09586"
                           zFract="0.003599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66739"
                           xFract="0.2555964"
                           y3="0.08565"
                           yFract="0.00965588"
                           z3="26.59199"
                           zFract="0.99837935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.56025"
                           xFract="0.9947652"
                           y3="2.37532"
                           yFract="0.26778519"
                           z3="0.01232"
                           zFract="0.00046255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60313"
                           xFract="0.09137986"
                           y3="2.88763"
                           yFract="0.32554121"
                           z3="14.29562"
                           zFract="0.53671996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17502"
                           xFract="0.07049098"
                           y3="0.78465"
                           yFract="0.08845867"
                           z3="14.53236"
                           zFract="0.54560822"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70241"
                           xFract="0.00783188"
                           y3="4.54177"
                           yFract="0.51202311"
                           z3="0.01062"
                           zFract="0.00039872"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26141"
                           xFract="0.32363992"
                           y3="5.10355"
                           yFract="0.57535621"
                           z3="14.68078"
                           zFract="0.55118055"/>
                     <atom elementType="Cu"
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                           xFract="0.3269909"
                           y3="7.35083"
                           yFract="0.82870662"
                           z3="14.77142"
                           zFract="0.55458357"/>
                     <atom elementType="Cu"
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                           xFract="0.24875592"
                           y3="6.68063"
                           yFract="0.75315064"
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                           xFract="0.00151484"
                           y3="6.6798"
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                           zFract="0.47765855"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.05369"
                           yFract="0.56973516"
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                     <atom elementType="Cu"
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                           y3="7.26554"
                           yFract="0.81909132"
                           z3="2.08044"
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                     <atom elementType="Cu"
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                           y3="5.14668"
                           yFract="0.58021853"
                           z3="2.19512"
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                           yFract="0.82573601"
                           z3="2.04225"
                           zFract="0.07667498"/>
                     <atom elementType="Cu"
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                           xFract="0.25253632"
                           y3="6.60163"
                           yFract="0.74424445"
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                           zFract="0.00179612"/>
                     <atom elementType="Cu"
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                           xFract="0.26584727"
                           y3="4.34408"
                           yFract="0.48973624"
                           z3="26.53446"
                           zFract="0.99621943"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.05287"
                           xFract="0.99745985"
                           y3="6.64486"
                           yFract="0.74911805"
                           z3="26.45444"
                           zFract="0.99321513"/>
                     <atom elementType="Cu"
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                           x3="5.15209"
                           xFract="0.08549887"
                           y3="7.40689"
                           yFract="0.83502662"
                           z3="14.76188"
                           zFract="0.5542254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.85453"
                           xFract="0.0851601"
                           y3="5.16546"
                           yFract="0.58233572"
                           z3="14.65969"
                           zFract="0.55038874"/>
                     <atom elementType="Cu"
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                           x3="10.29634"
                           xFract="0.50635551"
                           y3="8.85079"
                           yFract="0.99780681"
                           z3="0.02005"
                           zFract="0.00075276"/>
                     <atom elementType="Cu"
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                           x3="8.92222"
                           xFract="0.83617757"
                           y3="0.61954"
                           yFract="0.06984475"
                           z3="14.78278"
                           zFract="0.55501007"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.18607"
                           xFract="0.00805145"
                           y3="8.8397"
                           yFract="0.99655656"
                           z3="26.50309"
                           zFract="0.99504166"/>
                     <atom elementType="Cu"
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                           x3="3.71633"
                           xFract="0.3266129"
                           y3="0.6426"
                           yFract="0.07244445"
                           z3="14.6673"
                           zFract="0.55067445"/>
                     <atom elementType="Cu"
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                           x3="4.99163"
                           xFract="0.32697898"
                           y3="2.84499"
                           yFract="0.32073413"
                           z3="14.67036"
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                     <atom elementType="Cu"
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                           x3="3.90103"
                           xFract="0.25544179"
                           y3="2.22512"
                           yFract="0.25085217"
                           z3="12.26098"
                           zFract="0.4603307"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6938"
                           xFract="0.25273501"
                           y3="8.84241"
                           yFract="0.99686208"
                           z3="12.45147"
                           zFract="0.46748252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34556"
                           xFract="0.00954361"
                           y3="2.16127"
                           yFract="0.24365395"
                           z3="12.43333"
                           zFract="0.46680147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1407"
                           xFract="0.00368443"
                           y3="8.83859"
                           yFract="0.99643143"
                           z3="12.58448"
                           zFract="0.4724763"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38303"
                           xFract="0.41423281"
                           y3="3.70704"
                           yFract="0.4179186"
                           z3="10.40619"
                           zFract="0.39069379"/>
                     <atom elementType="Cu"
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                           x3="5.09696"
                           xFract="0.41213261"
                           y3="1.51676"
                           yFract="0.17099417"
                           z3="10.37258"
                           zFract="0.38943192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88276"
                           xFract="0.16587523"
                           y3="3.78243"
                           yFract="0.4264178"
                           z3="10.37675"
                           zFract="0.38958848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47487"
                           xFract="0.16220075"
                           y3="1.40908"
                           yFract="0.1588547"
                           z3="10.32203"
                           zFract="0.38753405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47179"
                           xFract="0.42801748"
                           y3="3.61623"
                           yFract="0.407681"
                           z3="4.25864"
                           zFract="0.15988793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10777"
                           xFract="0.41597148"
                           y3="1.46738"
                           yFract="0.16542724"
                           z3="4.21011"
                           zFract="0.1580659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87961"
                           xFract="0.17337131"
                           y3="3.64399"
                           yFract="0.41081056"
                           z3="4.19372"
                           zFract="0.15745055"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6275"
                           xFract="0.17929177"
                           y3="1.37024"
                           yFract="0.15447602"
                           z3="4.20171"
                           zFract="0.15775053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3747"
                           xFract="0.10011563"
                           y3="0.60495"
                           yFract="0.06819993"
                           z3="2.10649"
                           zFract="0.07908683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4974"
                           xFract="0.07974379"
                           y3="2.91093"
                           yFract="0.32816797"
                           z3="2.07574"
                           zFract="0.07793234"/>
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                           id="a26"
                           x3="3.98576"
                           xFract="0.35043843"
                           y3="0.68659"
                           yFract="0.07740373"
                           z3="2.1519"
                           zFract="0.08079172"/>
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                           id="a27"
                           x3="5.15447"
                           xFract="0.33788664"
                           y3="2.93353"
                           yFract="0.33071581"
                           z3="2.15435"
                           zFract="0.0808837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86442"
                           xFract="0.24807219"
                           y3="2.29245"
                           yFract="0.25844272"
                           z3="0.10495"
                           zFract="0.00394028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67209"
                           xFract="0.25550118"
                           y3="0.09548"
                           yFract="0.01076408"
                           z3="26.59477"
                           zFract="0.99848373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.56454"
                           xFract="0.99488586"
                           y3="2.38061"
                           yFract="0.26838156"
                           z3="0.0067"
                           zFract="0.00025155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59372"
                           xFract="0.09049102"
                           y3="2.8871"
                           yFract="0.32548146"
                           z3="14.29056"
                           zFract="0.53652999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18164"
                           xFract="0.07143662"
                           y3="0.77934"
                           yFract="0.08786004"
                           z3="14.53164"
                           zFract="0.54558118"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70039"
                           xFract="0.00787198"
                           y3="4.53756"
                           yFract="0.51154849"
                           z3="0.00444"
                           zFract="0.0001667"/>
                     <atom elementType="Cu"
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                           xFract="0.32415175"
                           y3="5.09447"
                           yFract="0.57433256"
                           z3="14.68429"
                           zFract="0.55131233"/>
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                           y3="7.35495"
                           yFract="0.82917109"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.26476"
                           yFract="0.81900339"
                           z3="2.07858"
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                           z3="2.20912"
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                     <atom elementType="Cu"
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                           y3="4.35586"
                           yFract="0.49106427"
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                           zFract="0.99583648"/>
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                           xFract="0.99787963"
                           y3="6.65411"
                           yFract="0.75016086"
                           z3="26.44325"
                           zFract="0.99279501"/>
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                           x3="5.15149"
                           xFract="0.08546565"
                           y3="7.40644"
                           yFract="0.83497589"
                           z3="14.77032"
                           zFract="0.55454227"/>
                     <atom elementType="Cu"
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                           xFract="0.08420512"
                           y3="5.16231"
                           yFract="0.5819806"
                           z3="14.66273"
                           zFract="0.55050287"/>
                     <atom elementType="Cu"
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                           xFract="0.50567292"
                           y3="8.86044"
                           yFract="0.99889472"
                           z3="0.01268"
                           zFract="0.00047606"/>
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                           x3="8.91363"
                           xFract="0.83582255"
                           y3="0.61096"
                           yFract="0.06887747"
                           z3="14.79564"
                           zFract="0.5554929"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.19172"
                           xFract="0.00869045"
                           y3="8.83815"
                           yFract="0.99638182"
                           z3="26.50165"
                           zFract="0.9949876"/>
                     <atom elementType="Cu"
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                           x3="3.6996"
                           xFract="0.32547668"
                           y3="0.63378"
                           yFract="0.07145012"
                           z3="14.66605"
                           zFract="0.55062752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99444"
                           xFract="0.32773077"
                           y3="2.83652"
                           yFract="0.31977925"
                           z3="14.67031"
                           zFract="0.55078746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.91504"
                           xFract="0.25738064"
                           y3="2.21499"
                           yFract="0.24971015"
                           z3="12.23884"
                           zFract="0.45949947"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.70207"
                           xFract="0.25410273"
                           y3="8.83247"
                           yFract="0.99574148"
                           z3="12.45893"
                           zFract="0.4677626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33416"
                           xFract="0.0081279"
                           y3="2.16664"
                           yFract="0.24425934"
                           z3="12.42344"
                           zFract="0.46643015"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.14446"
                           xFract="0.00457181"
                           y3="8.82936"
                           yFract="0.99539087"
                           z3="12.58487"
                           zFract="0.47249094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38501"
                           xFract="0.41471191"
                           y3="3.70197"
                           yFract="0.41734703"
                           z3="10.4075"
                           zFract="0.39074297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09799"
                           xFract="0.41248683"
                           y3="1.51226"
                           yFract="0.17048685"
                           z3="10.37369"
                           zFract="0.38947359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.87146"
                           xFract="0.1646305"
                           y3="3.78494"
                           yFract="0.42670077"
                           z3="10.36263"
                           zFract="0.38905835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48517"
                           xFract="0.16310829"
                           y3="1.41082"
                           yFract="0.15905086"
                           z3="10.30373"
                           zFract="0.38684699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47856"
                           xFract="0.42864576"
                           y3="3.61681"
                           yFract="0.40774639"
                           z3="4.27612"
                           zFract="0.16054421"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12021"
                           xFract="0.41773167"
                           y3="1.4577"
                           yFract="0.16433595"
                           z3="4.21965"
                           zFract="0.15842408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87979"
                           xFract="0.17311775"
                           y3="3.6488"
                           yFract="0.41135283"
                           z3="4.18863"
                           zFract="0.15725945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62652"
                           xFract="0.1801628"
                           y3="1.35309"
                           yFract="0.15254259"
                           z3="4.2011"
                           zFract="0.15772763"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38342"
                           xFract="0.10155886"
                           y3="0.59445"
                           yFract="0.06701619"
                           z3="2.09961"
                           zFract="0.07882852"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.51071"
                           xFract="0.08143785"
                           y3="2.90393"
                           yFract="0.32737881"
                           z3="2.08415"
                           zFract="0.07824809"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98578"
                           xFract="0.35077634"
                           y3="0.68063"
                           yFract="0.07673182"
                           z3="2.14172"
                           zFract="0.08040952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.14673"
                           xFract="0.33780907"
                           y3="2.9215"
                           yFract="0.32935959"
                           z3="2.15816"
                           zFract="0.08102674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86541"
                           xFract="0.24848564"
                           y3="2.28683"
                           yFract="0.25780914"
                           z3="0.11461"
                           zFract="0.00430296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67667"
                           xFract="0.25535872"
                           y3="0.10594"
                           yFract="0.0119433"
                           z3="26.5982"
                           zFract="0.99861251"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.56903"
                           xFract="0.99503393"
                           y3="2.38576"
                           yFract="0.26896216"
                           z3="0.00052"
                           zFract="0.00001952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58318"
                           xFract="0.08947268"
                           y3="2.88691"
                           yFract="0.32546004"
                           z3="14.2863"
                           zFract="0.53637005"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18945"
                           xFract="0.07254523"
                           y3="0.7732"
                           yFract="0.08716784"
                           z3="14.53135"
                           zFract="0.5455703"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69742"
                           xFract="0.00787738"
                           y3="4.53232"
                           yFract="0.51095775"
                           z3="26.6326"
                           zFract="0.99990403"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26209"
                           xFract="0.32477449"
                           y3="5.0846"
                           yFract="0.57321985"
                           z3="14.68807"
                           zFract="0.55145425"/>
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                           xFract="0.32511982"
                           y3="7.35955"
                           yFract="0.82968968"
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                           xFract="0.24433491"
                           y3="6.70897"
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                           xFract="0.00338865"
                           y3="6.67576"
                           yFract="0.75260161"
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                     <atom elementType="Cu"
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                           y3="4.48483"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.03598"
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                           y3="7.2644"
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                           z3="2.07651"
                           zFract="0.07796125"/>
                     <atom elementType="Cu"
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                           y3="5.15099"
                           yFract="0.58070442"
                           z3="2.22423"
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                     <atom elementType="Cu"
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                           yFract="0.82583747"
                           z3="2.0564"
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                     <atom elementType="Cu"
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                           xFract="0.25084337"
                           y3="6.59439"
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                     <atom elementType="Cu"
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                           xFract="0.26495292"
                           y3="4.36923"
                           yFract="0.49257156"
                           z3="26.51362"
                           zFract="0.995437"/>
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                           id="a62"
                           x3="14.07359"
                           xFract="0.99838475"
                           y3="6.66434"
                           yFract="0.75131416"
                           z3="26.43161"
                           zFract="0.99235799"/>
                     <atom elementType="Cu"
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                           x3="5.15038"
                           xFract="0.08540012"
                           y3="7.40568"
                           yFract="0.83489021"
                           z3="14.77934"
                           zFract="0.55488092"/>
                     <atom elementType="Cu"
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                           xFract="0.08312565"
                           y3="5.15858"
                           yFract="0.58156009"
                           z3="14.66601"
                           zFract="0.55062602"/>
                     <atom elementType="Cu"
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                           xFract="0.50490798"
                           y3="0.00087"
                           yFract="0.00009808"
                           z3="0.00436"
                           zFract="0.00016369"/>
                     <atom elementType="Cu"
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                           x3="8.90439"
                           xFract="0.8354221"
                           y3="0.60206"
                           yFract="0.06787412"
                           z3="14.8094"
                           zFract="0.55600951"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.19787"
                           xFract="0.00936811"
                           y3="8.83678"
                           yFract="0.99622737"
                           z3="26.50082"
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                     <atom elementType="Cu"
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                           x3="3.68196"
                           xFract="0.32427021"
                           y3="0.62463"
                           yFract="0.07041858"
                           z3="14.66432"
                           zFract="0.55056257"/>
                     <atom elementType="Cu"
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                           x3="4.99786"
                           xFract="0.32857199"
                           y3="2.82752"
                           yFract="0.31876462"
                           z3="14.66984"
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                     <atom elementType="Cu"
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                           x3="3.92912"
                           xFract="0.2593421"
                           y3="2.20458"
                           yFract="0.24853656"
                           z3="12.21641"
                           zFract="0.45865735"/>
                     <atom elementType="Cu"
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                           x3="7.71099"
                           xFract="0.2555559"
                           y3="8.82214"
                           yFract="0.99457691"
                           z3="12.46739"
                           zFract="0.46808023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32144"
                           xFract="0.00656133"
                           y3="2.1724"
                           yFract="0.2449087"
                           z3="12.41243"
                           zFract="0.46601679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.14836"
                           xFract="0.00548695"
                           y3="8.81988"
                           yFract="0.99432213"
                           z3="12.58517"
                           zFract="0.4725022"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3868"
                           xFract="0.41518768"
                           y3="3.69663"
                           yFract="0.41674501"
                           z3="10.4094"
                           zFract="0.3908143"/>
                     <atom elementType="Cu"
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                           x3="5.09987"
                           xFract="0.41296575"
                           y3="1.50702"
                           yFract="0.16989611"
                           z3="10.37467"
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                     <atom elementType="Cu"
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                           x3="3.85878"
                           xFract="0.16326794"
                           y3="3.78715"
                           yFract="0.42694992"
                           z3="10.34757"
                           zFract="0.38849294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49658"
                           xFract="0.16408699"
                           y3="1.41322"
                           yFract="0.15932143"
                           z3="10.28493"
                           zFract="0.38614116"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48574"
                           xFract="0.42931125"
                           y3="3.61744"
                           yFract="0.40781741"
                           z3="4.2945"
                           zFract="0.16123427"/>
                     <atom elementType="Cu"
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                           x3="5.13376"
                           xFract="0.41964421"
                           y3="1.44724"
                           yFract="0.16315673"
                           z3="4.2298"
                           zFract="0.15880515"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87992"
                           xFract="0.17285367"
                           y3="3.65371"
                           yFract="0.41190636"
                           z3="4.18305"
                           zFract="0.15704995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62516"
                           xFract="0.18105874"
                           y3="1.33484"
                           yFract="0.15048515"
                           z3="4.20018"
                           zFract="0.15769309"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39232"
                           xFract="0.10302755"
                           y3="0.58381"
                           yFract="0.06581668"
                           z3="2.09189"
                           zFract="0.07853868"/>
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                           id="a25"
                           x3="2.52568"
                           xFract="0.08334529"
                           y3="2.89602"
                           yFract="0.32648707"
                           z3="2.09363"
                           zFract="0.07860401"/>
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                           id="a26"
                           x3="3.98537"
                           xFract="0.35110439"
                           y3="0.6741"
                           yFract="0.07599565"
                           z3="2.13026"
                           zFract="0.07997926"/>
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                           id="a27"
                           x3="5.13886"
                           xFract="0.33778364"
                           y3="2.90832"
                           yFract="0.32787373"
                           z3="2.16213"
                           zFract="0.0811758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86681"
                           xFract="0.2489797"
                           y3="2.28049"
                           yFract="0.25709439"
                           z3="0.12473"
                           zFract="0.00468291"/>
                     <atom elementType="Cu"
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                           x3="2.68105"
                           xFract="0.25516969"
                           y3="0.11688"
                           yFract="0.01317664"
                           z3="26.60224"
                           zFract="0.99876418"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.57367"
                           xFract="0.99520792"
                           y3="2.39071"
                           yFract="0.2695202"
                           z3="26.62905"
                           zFract="0.99977075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57163"
                           xFract="0.08833657"
                           y3="2.88706"
                           yFract="0.32547695"
                           z3="14.28279"
                           zFract="0.53623827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1983"
                           xFract="0.07379766"
                           y3="0.76631"
                           yFract="0.08639108"
                           z3="14.53148"
                           zFract="0.54557518"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69354"
                           xFract="0.00784748"
                           y3="4.52613"
                           yFract="0.51025991"
                           z3="26.62486"
                           zFract="0.99961344"/>
                     <atom elementType="Cu"
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                           xFract="0.32549933"
                           y3="5.07401"
                           yFract="0.57202597"
                           z3="14.69214"
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                           xFract="0.32410141"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.26438"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.49423668"
                           z3="26.50268"
                           zFract="0.99502627"/>
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                           x3="14.08603"
                           xFract="0.99897587"
                           y3="6.6754"
                           yFract="0.75256102"
                           z3="26.41961"
                           zFract="0.99190746"/>
                     <atom elementType="Cu"
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                           xFract="0.08529825"
                           y3="7.40456"
                           yFract="0.83476395"
                           z3="14.78893"
                           zFract="0.55524097"/>
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                           x3="3.81497"
                           xFract="0.08193077"
                           y3="5.15423"
                           yFract="0.58106969"
                           z3="14.66952"
                           zFract="0.5507578"/>
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                           xFract="0.5040798"
                           y3="0.01241"
                           yFract="0.00139906"
                           z3="26.6303"
                           zFract="0.99981768"/>
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                           x3="8.89464"
                           xFract="0.83498369"
                           y3="0.59295"
                           yFract="0.06684709"
                           z3="14.82395"
                           zFract="0.55655578"/>
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               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.20449"
                           xFract="0.01007758"
                           y3="8.83566"
                           yFract="0.99610111"
                           z3="26.50065"
                           zFract="0.99495005"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.66372"
                           xFract="0.32301474"
                           y3="0.61531"
                           yFract="0.06936788"
                           z3="14.66214"
                           zFract="0.55048072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00177"
                           xFract="0.32948697"
                           y3="2.81806"
                           yFract="0.31769813"
                           z3="14.66892"
                           zFract="0.55073527"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.94281"
                           xFract="0.26125985"
                           y3="2.19427"
                           yFract="0.24737425"
                           z3="12.19419"
                           zFract="0.45782311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.72041"
                           xFract="0.25706803"
                           y3="8.81163"
                           yFract="0.99339205"
                           z3="12.4767"
                           zFract="0.46842977"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30758"
                           xFract="0.0048705"
                           y3="2.17839"
                           yFract="0.245584"
                           z3="12.40037"
                           zFract="0.46556401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.15227"
                           xFract="0.00640081"
                           y3="8.81044"
                           yFract="0.99325789"
                           z3="12.58541"
                           zFract="0.47251122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38827"
                           xFract="0.41563784"
                           y3="3.69119"
                           yFract="0.41613173"
                           z3="10.41192"
                           zFract="0.39090892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10277"
                           xFract="0.41358371"
                           y3="1.50108"
                           yFract="0.16922646"
                           z3="10.37525"
                           zFract="0.38953216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84488"
                           xFract="0.16180826"
                           y3="3.78897"
                           yFract="0.4271551"
                           z3="10.33185"
                           zFract="0.38790274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5089"
                           xFract="0.16511734"
                           y3="1.41628"
                           yFract="0.15966641"
                           z3="10.26606"
                           zFract="0.38543269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49325"
                           xFract="0.43001347"
                           y3="3.61799"
                           yFract="0.40787942"
                           z3="4.31341"
                           zFract="0.16194424"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14815"
                           xFract="0.42167145"
                           y3="1.4362"
                           yFract="0.16191212"
                           z3="4.24035"
                           zFract="0.15920124"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88002"
                           xFract="0.172594"
                           y3="3.65849"
                           yFract="0.41244524"
                           z3="4.17712"
                           zFract="0.15682731"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62343"
                           xFract="0.18196478"
                           y3="1.31577"
                           yFract="0.14833526"
                           z3="4.19894"
                           zFract="0.15764653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.40123"
                           xFract="0.10449327"
                           y3="0.57324"
                           yFract="0.06462505"
                           z3="2.08343"
                           zFract="0.07822105"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54211"
                           xFract="0.08544543"
                           y3="2.88722"
                           yFract="0.32549499"
                           z3="2.10408"
                           zFract="0.07899635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98459"
                           xFract="0.35142563"
                           y3="0.66705"
                           yFract="0.07520086"
                           z3="2.1177"
                           zFract="0.0795077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.13113"
                           xFract="0.3378288"
                           y3="2.89413"
                           yFract="0.326274"
                           z3="2.16625"
                           zFract="0.08133048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.8687"
                           xFract="0.24955316"
                           y3="2.27359"
                           yFract="0.25631651"
                           z3="0.13513"
                           zFract="0.00507337"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68513"
                           xFract="0.25493388"
                           y3="0.12813"
                           yFract="0.01444492"
                           z3="26.60682"
                           zFract="0.99893614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.57837"
                           xFract="0.99540356"
                           y3="2.39538"
                           yFract="0.27004668"
                           z3="26.62212"
                           zFract="0.99951057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55924"
                           xFract="0.08709871"
                           y3="2.88756"
                           yFract="0.32553332"
                           z3="14.28003"
                           zFract="0.53613465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20798"
                           xFract="0.07516663"
                           y3="0.75879"
                           yFract="0.08554331"
                           z3="14.53201"
                           zFract="0.54559507"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68885"
                           xFract="0.00778529"
                           y3="4.51911"
                           yFract="0.5094685"
                           z3="26.61647"
                           zFract="0.99929844"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26527"
                           xFract="0.32631154"
                           y3="5.06284"
                           yFract="0.5707667"
                           z3="14.69648"
                           zFract="0.55177"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.56377"
                           xFract="0.32305221"
                           y3="7.36973"
                           yFract="0.83083734"
                           z3="14.79024"
                           zFract="0.55529016"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34388"
                           xFract="0.23944225"
                           y3="6.7401"
                           yFract="0.75985507"
                           z3="12.6444"
                           zFract="0.47472596"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.09482"
                           xFract="0.24280093"
                           y3="4.51708"
                           yFract="0.50923965"
                           z3="12.52197"
                           zFract="0.4701294"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.90619"
                           xFract="0.00531324"
                           y3="6.67146"
                           yFract="0.75211684"
                           z3="12.73295"
                           zFract="0.47805051"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.82496"
                           xFract="0.99761022"
                           y3="4.51539"
                           yFract="0.50904912"
                           z3="12.39154"
                           zFract="0.46523249"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.05997"
                           xFract="0.42359197"
                           y3="8.1776"
                           yFract="0.92191375"
                           z3="10.50272"
                           zFract="0.39431794"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.63105"
                           xFract="0.40743728"
                           y3="5.98923"
                           yFract="0.67520464"
                           z3="10.43449"
                           zFract="0.39175629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.34765"
                           xFract="0.16239983"
                           y3="8.1134"
                           yFract="0.91467607"
                           z3="10.38366"
                           zFract="0.38984791"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.05421"
                           xFract="0.15712581"
                           y3="5.96666"
                           yFract="0.67266018"
                           z3="10.4239"
                           zFract="0.3913587"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.83981"
                           xFract="0.41230376"
                           y3="7.99653"
                           yFract="0.90150055"
                           z3="4.0383"
                           zFract="0.15161541"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.66727"
                           xFract="0.422635"
                           y3="5.78235"
                           yFract="0.65188172"
                           z3="4.26802"
                           zFract="0.1602401"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.33473"
                           xFract="0.17151637"
                           y3="7.92929"
                           yFract="0.89392015"
                           z3="4.16279"
                           zFract="0.1562893"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.07282"
                           xFract="0.17042045"
                           y3="5.76304"
                           yFract="0.64970478"
                           z3="4.27099"
                           zFract="0.1603516"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.92483"
                           xFract="0.10038309"
                           y3="5.01716"
                           yFract="0.5656169"
                           z3="2.03839"
                           zFract="0.07653006"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.99036"
                           xFract="0.07772768"
                           y3="7.26463"
                           yFract="0.81898873"
                           z3="2.07179"
                           zFract="0.07778404"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.40353"
                           xFract="0.33462266"
                           y3="5.15487"
                           yFract="0.58114184"
                           z3="2.25695"
                           zFract="0.08473575"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.60592"
                           xFract="0.32962564"
                           y3="7.32612"
                           yFract="0.8259209"
                           z3="2.07242"
                           zFract="0.07780769"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.35121"
                           xFract="0.24880084"
                           y3="6.58677"
                           yFract="0.74256919"
                           z3="0.03269"
                           zFract="0.00122733"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.2415"
                           xFract="0.26372748"
                           y3="4.39989"
                           yFract="0.49602806"
                           z3="26.49163"
                           zFract="0.9946114"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.09964"
                           xFract="0.99964739"
                           y3="6.68706"
                           yFract="0.75387553"
                           z3="26.40735"
                           zFract="0.99144716"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.14635"
                           xFract="0.08515547"
                           y3="7.40304"
                           yFract="0.83459259"
                           z3="14.79904"
                           zFract="0.55562055"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.7989"
                           xFract="0.08064309"
                           y3="5.14924"
                           yFract="0.58050713"
                           z3="14.67319"
                           zFract="0.55089559"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.16829"
                           xFract="0.50320717"
                           y3="0.0246"
                           yFract="0.00277332"
                           z3="26.6203"
                           zFract="0.99944224"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.88453"
                           xFract="0.83451409"
                           y3="0.58377"
                           yFract="0.06581217"
                           z3="14.83915"
                           zFract="0.55712645"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.11323"
                           xFract="0.82498565"
                           y3="2.88098"
                           yFract="0.32479151"
                           z3="14.57086"
                           zFract="0.54705367"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.92044"
                           xFract="0.7420385"
                           y3="2.28653"
                           yFract="0.25777532"
                           z3="12.55981"
                           zFract="0.47155008"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.77293"
                           xFract="0.75277915"
                           y3="0.10844"
                           yFract="0.01222514"
                           z3="12.67142"
                           zFract="0.47574041"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.40145"
                           xFract="0.48975803"
                           y3="2.39909"
                           yFract="0.27046493"
                           z3="12.59917"
                           zFract="0.47302783"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="5.19631"
                           xFract="0.49405534"
                           y3="0.23549"
                           yFract="0.02654831"
                           z3="12.58473"
                           zFract="0.47248569"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.3614"
                           xFract="0.90021829"
                           y3="3.70821"
                           yFract="0.4180505"
                           z3="10.36651"
                           zFract="0.38920403"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.10663"
                           xFract="0.90491459"
                           y3="1.45157"
                           yFract="0.16364488"
                           z3="10.52124"
                           zFract="0.39501327"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.76072"
                           xFract="0.63955524"
                           y3="3.82799"
                           yFract="0.43155408"
                           z3="10.61377"
                           zFract="0.39848725"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.68099"
                           xFract="0.66653323"
                           y3="1.47924"
                           yFract="0.16676429"
                           z3="10.51906"
                           zFract="0.39493142"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
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                           xFract="0.25000022"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43074495"
                           y3="3.61835"
                           yFract="0.40792"
                           z3="4.33237"
                           zFract="0.16265608"/>
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                           xFract="0.42376806"
                           y3="1.42483"
                           yFract="0.1606303"
                           z3="4.25106"
                           zFract="0.15960334"/>
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                           x3="3.88014"
                           xFract="0.17235769"
                           y3="3.66289"
                           yFract="0.41294128"
                           z3="4.17101"
                           zFract="0.15659792"/>
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                           xFract="0.18286073"
                           y3="1.29629"
                           yFract="0.14613916"
                           z3="4.19739"
                           zFract="0.15758834"/>
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                           x3="1.40989"
                           xFract="0.10591541"
                           y3="0.56301"
                           yFract="0.06347176"
                           z3="2.07436"
                           zFract="0.07788053"/>
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                           xFract="0.08770032"
                           y3="2.87758"
                           yFract="0.32440821"
                           z3="2.11532"
                           zFract="0.07941834"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.35174814"
                           y3="0.65951"
                           yFract="0.07435083"
                           z3="2.10432"
                           zFract="0.07900536"/>
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                           xFract="0.33796284"
                           y3="2.87916"
                           yFract="0.32458633"
                           z3="2.17048"
                           zFract="0.08148929"/>
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                           xFract="0.25019908"
                           y3="2.26634"
                           yFract="0.25549917"
                           z3="0.14556"
                           zFract="0.00546496"/>
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                           xFract="0.25465328"
                           y3="0.13943"
                           yFract="0.01571885"
                           z3="26.61182"
                           zFract="0.99912386"/>
                     <atom elementType="Cu"
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                           xFract="0.99561558"
                           y3="2.39969"
                           yFract="0.27053258"
                           z3="26.61506"
                           zFract="0.9992455"/>
                     <atom elementType="Cu"
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                           xFract="0.08578229"
                           y3="2.88838"
                           yFract="0.32562576"
                           z3="14.27797"
                           zFract="0.5360573"/>
                     <atom elementType="Cu"
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                           xFract="0.07661538"
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                           yFract="0.08464141"
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                           zFract="0.54562962"/>
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                           xFract="0.00769237"
                           y3="4.51144"
                           yFract="0.50860381"
                           z3="26.60756"
                           zFract="0.99896392"/>
                     <atom elementType="Cu"
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                           xFract="0.3271912"
                           y3="5.05127"
                           yFract="0.56946234"
                           z3="14.70108"
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                           yFract="0.83142469"
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                           xFract="0.23697161"
                           y3="6.75575"
                           yFract="0.7616194"
                           z3="12.66143"
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                           xFract="0.24199836"
                           y3="4.52678"
                           yFract="0.51033319"
                           z3="12.52436"
                           zFract="0.47021913"/>
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                           xFract="0.00620915"
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                           yFract="0.75188911"
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                           zFract="0.47810382"/>
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                           xFract="0.99656629"
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                           yFract="0.51080894"
                           z3="12.38149"
                           zFract="0.46485517"/>
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                           yFract="0.92257326"
                           z3="10.50308"
                           zFract="0.39433146"/>
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                           xFract="0.40816206"
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                           yFract="0.6757097"
                           z3="10.42719"
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                           xFract="0.16103905"
                           y3="8.12533"
                           yFract="0.91602101"
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                           zFract="0.38984416"/>
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                           xFract="0.15512716"
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                           xFract="0.08333344"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.00000022"
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                           yFract="0.90126043"
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                           xFract="0.24770158"
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                     <bond atomRefs2="a127 a128" order="S"/>
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.21894"
                           xFract="0.01155432"
                           y3="8.83449"
                           yFract="0.99596921"
                           z3="26.50235"
                           zFract="0.99501388"/>
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                           y3="0.5971"
                           yFract="0.06731495"
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                     <atom elementType="Cu"
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                           xFract="0.33144522"
                           y3="2.79825"
                           yFract="0.31546482"
                           z3="14.66554"
                           zFract="0.55060837"/>
                     <atom elementType="Cu"
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                           x3="3.96705"
                           xFract="0.26467717"
                           y3="2.17563"
                           yFract="0.24527284"
                           z3="12.15261"
                           zFract="0.45626201"/>
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                           x3="7.73992"
                           xFract="0.26012501"
                           y3="8.79119"
                           yFract="0.99108772"
                           z3="12.49693"
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                           xFract="0.00126555"
                           y3="2.19033"
                           yFract="0.24693007"
                           z3="12.37367"
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                     <atom elementType="Cu"
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                           x3="5.1595"
                           xFract="0.00807679"
                           y3="8.79323"
                           yFract="0.9913177"
                           z3="12.58573"
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                           xFract="0.41637672"
                           y3="3.68068"
                           yFract="0.41494687"
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                           yFract="0.16769662"
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                           xFract="0.1587024"
                           y3="3.79119"
                           yFract="0.42740537"
                           z3="10.29984"
                           zFract="0.38670094"/>
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                           xFract="0.16722617"
                           y3="1.4243"
                           yFract="0.16057055"
                           z3="10.23009"
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                           y3="2.95675"
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                           z3="8.36295"
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                           y3="2.95675"
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                           yFract="0.40792789"
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                           zFract="0.16335065"/>
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                           xFract="0.42587638"
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                           yFract="0.15934849"
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                           zFract="0.16000094"/>
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                           x3="3.88033"
                           xFract="0.17216317"
                           y3="3.66667"
                           yFract="0.41336743"
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                           zFract="0.15636927"/>
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                           x3="2.61899"
                           xFract="0.18372627"
                           y3="1.27683"
                           yFract="0.14394531"
                           z3="4.19553"
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                           xFract="0.09006455"
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                           x3="3.98231"
                           xFract="0.3520773"
                           y3="0.65154"
                           yFract="0.07345232"
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                           x3="5.11737"
                           xFract="0.3382001"
                           y3="2.86371"
                           yFract="0.32284455"
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                           x3="3.87415"
                           xFract="0.25090824"
                           y3="2.25899"
                           yFract="0.25467056"
                           z3="0.15575"
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                           x3="2.6919"
                           xFract="0.2543339"
                           y3="0.1505"
                           yFract="0.01696684"
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                           x3="11.58753"
                           xFract="0.99583734"
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                           yFract="0.27096774"
                           z3="26.60806"
                           zFract="0.99898269"/>
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                           x3="2.53285"
                           xFract="0.08441283"
                           y3="2.8895"
                           yFract="0.32575203"
                           z3="14.27655"
                           zFract="0.53600399"/>
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                           xFract="0.07809539"
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                           xFract="0.00757461"
                           y3="4.50331"
                           yFract="0.50768727"
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                     <atom elementType="Cu"
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                           xFract="0.32811436"
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                           yFract="0.56813543"
                           z3="14.7059"
                           zFract="0.55212366"/>
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                           xFract="0.32095557"
                           y3="7.37994"
                           yFract="0.83198838"
                           z3="14.79843"
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                           xFract="0.23458638"
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                           yFract="0.76331834"
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                           xFract="0.24120301"
                           y3="4.5363"
                           yFract="0.51140644"
                           z3="12.5268"
                           zFract="0.47031074"/>
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                           xFract="0.00700868"
                           y3="6.66764"
                           yFract="0.75168619"
                           z3="12.73537"
                           zFract="0.47814137"/>
                     <atom elementType="Cu"
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                           xFract="0.99554065"
                           y3="4.54632"
                           yFract="0.51253606"
                           z3="12.37221"
                           zFract="0.46450676"/>
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                           xFract="0.4249146"
                           y3="8.18921"
                           yFract="0.92322262"
                           z3="10.50321"
                           zFract="0.39433634"/>
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                           xFract="0.40889118"
                           y3="5.99839"
                           yFract="0.67623731"
                           z3="10.42042"
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                     <atom elementType="Cu"
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                           xFract="0.15967508"
                           y3="8.13794"
                           yFract="0.91744262"
                           z3="10.38412"
                           zFract="0.38986518"/>
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                           xFract="0.15315324"
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                           yFract="0.67359138"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.90099775"
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                           xFract="0.17371124"
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                           yFract="0.89023142"
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                           yFract="0.6476992"
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                           xFract="0.10007324"
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                           xFract="0.32992258"
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                           xFract="0.24659176"
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                           xFract="0.26228299"
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                           xFract="0.00119274"
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                           zFract="0.55830797"/>
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                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
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                     <bond atomRefs2="a109 a112" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;;s4s8;s4s8s9;s4s6s9;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21;s23;s22s23s24;s21s23s24s25;s21s22s25s26;s25s26s27;;;s2s3s4s6;s2s6s31;;s3;s34;s5s7s34s35;s4s8s10s34s36;s7s36s37;;s5;s8s40;s5s7s36s41;s8s10s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s33;s1s33s61;s7s34s35s36s38;s3s31s34s37s38s63;s29;;s66;s67;s66s68;s3s4s8s37s68s69;s2s4s9s69s70;s39;s68s72;s8s41s68s72;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s53s80s84s85;s20s21s80s81s82s85;s26s27s87;s20s58s86s87s88;s85s87s88s89;s84s85s86s89s90;s89s90s91;;s27s28s88s89s92;s3s34s66s67s68s70;s3s66s69s71s95;s58s60s89s92s94;s39s67;s98;s39s99;s39s67s68s72s74s98s100;s5s35s40s100;s34s36s37s68s70s74s95s102;;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s116;s52s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s118s119s120;s84s91s117s119s120s121;s116s117s118s121s122;s93;s30s124;s125;s35s98s99s100s102;s34s35s67s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2266"
                           xFract="0.01229655"
                           y3="8.83459"
                           yFract="0.99598048"
                           z3="26.50418"
                           zFract="0.99508258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.61011"
                           xFract="0.31928005"
                           y3="0.58871"
                           yFract="0.06636909"
                           z3="14.65332"
                           zFract="0.55014958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01474"
                           xFract="0.3324353"
                           y3="2.78822"
                           yFract="0.31433408"
                           z3="14.66305"
                           zFract="0.55051489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97665"
                           xFract="0.2660372"
                           y3="2.16813"
                           yFract="0.24442732"
                           z3="12.13437"
                           zFract="0.45557721"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.74952"
                           xFract="0.26159215"
                           y3="8.78179"
                           yFract="0.99002799"
                           z3="12.50729"
                           zFract="0.46957825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.50448"
                           xFract="0.99943438"
                           y3="2.19589"
                           yFract="0.24755688"
                           z3="12.35947"
                           zFract="0.46402844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16247"
                           xFract="0.00875908"
                           y3="8.78627"
                           yFract="0.99053305"
                           z3="12.58582"
                           zFract="0.47252661"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3896"
                           xFract="0.41662336"
                           y3="3.67601"
                           yFract="0.41442039"
                           z3="10.42269"
                           zFract="0.39131327"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11887"
                           xFract="0.41633538"
                           y3="1.48015"
                           yFract="0.16686688"
                           z3="10.37199"
                           zFract="0.38940977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.79835"
                           xFract="0.15712449"
                           y3="3.79147"
                           yFract="0.42743694"
                           z3="10.28439"
                           zFract="0.38612088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54839"
                           xFract="0.1682474"
                           y3="1.42915"
                           yFract="0.16111732"
                           z3="10.21402"
                           zFract="0.38347889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.51634"
                           xFract="0.43226161"
                           y3="3.6181"
                           yFract="0.40789182"
                           z3="4.36837"
                           zFract="0.16400767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.19285"
                           xFract="0.427942"
                           y3="1.40238"
                           yFract="0.15809937"
                           z3="4.27183"
                           zFract="0.16038314"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88064"
                           xFract="0.17202771"
                           y3="3.66961"
                           yFract="0.41369887"
                           z3="4.15908"
                           zFract="0.15615001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61635"
                           xFract="0.18453783"
                           y3="1.25786"
                           yFract="0.14180669"
                           z3="4.19338"
                           zFract="0.15743779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42551"
                           xFract="0.10847592"
                           y3="0.54464"
                           yFract="0.06140079"
                           z3="2.05522"
                           zFract="0.07716193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59638"
                           xFract="0.09248799"
                           y3="2.85628"
                           yFract="0.32200692"
                           z3="2.13929"
                           zFract="0.08031828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98102"
                           xFract="0.35241865"
                           y3="0.64325"
                           yFract="0.07251773"
                           z3="2.07648"
                           zFract="0.07796012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.11196"
                           xFract="0.33855407"
                           y3="2.84806"
                           yFract="0.32108023"
                           z3="2.17917"
                           zFract="0.08181555"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.87777"
                           xFract="0.25166583"
                           y3="2.25182"
                           yFract="0.25386224"
                           z3="0.16544"
                           zFract="0.00621134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6944"
                           xFract="0.25398217"
                           y3="0.16107"
                           yFract="0.01815846"
                           z3="26.62241"
                           zFract="0.99952145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.59177"
                           xFract="0.99606304"
                           y3="2.40689"
                           yFract="0.27134428"
                           z3="26.60131"
                           zFract="0.99872927"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.51937"
                           xFract="0.08301952"
                           y3="2.89087"
                           yFract="0.32590648"
                           z3="14.2757"
                           zFract="0.53597208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23876"
                           xFract="0.0795573"
                           y3="0.73421"
                           yFract="0.08277224"
                           z3="14.53572"
                           zFract="0.54573436"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67132"
                           xFract="0.00743508"
                           y3="4.49496"
                           yFract="0.50674592"
                           z3="26.58896"
                           zFract="0.9982656"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2731"
                           xFract="0.32905227"
                           y3="5.02778"
                           yFract="0.56681416"
                           z3="14.7109"
                           zFract="0.55231139"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.54066"
                           xFract="0.31996449"
                           y3="7.38448"
                           yFract="0.8325002"
                           z3="14.80207"
                           zFract="0.55573431"/>
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                           xFract="0.23236551"
                           y3="6.78481"
                           yFract="0.76489552"
                           z3="12.69577"
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                     <atom elementType="Cu"
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                           xFract="0.24043637"
                           y3="4.54538"
                           yFract="0.51243009"
                           z3="12.52925"
                           zFract="0.47040272"/>
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                           xFract="0.00767512"
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                           yFract="0.75151708"
                           z3="12.73599"
                           zFract="0.47816465"/>
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                           xFract="0.99456019"
                           y3="4.56096"
                           yFract="0.51418652"
                           z3="12.36398"
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                           y3="8.1947"
                           yFract="0.92384154"
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                           y3="8.15096"
                           yFract="0.91891045"
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                     <atom elementType="Cu"
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                           x3="5.00091"
                           xFract="0.15125797"
                           y3="5.97844"
                           yFract="0.67398821"
                           z3="10.44383"
                           zFract="0.39210696"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           yFract="0.90070689"
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                           xFract="0.09984444"
                           y3="4.98965"
                           yFract="0.56251552"
                           z3="2.06169"
                           zFract="0.07740484"/>
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                           xFract="0.07696193"
                           y3="7.2659"
                           yFract="0.81913191"
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                           yFract="0.5814451"
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                           yFract="0.82575179"
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                           yFract="0.74136855"
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                           yFract="0.50173478"
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                           xFract="0.75000043"
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                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.23444"
                           xFract="0.01302591"
                           y3="8.83523"
                           yFract="0.99605263"
                           z3="26.50662"
                           zFract="0.99517419"/>
                     <atom elementType="Cu"
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                           x3="3.59431"
                           xFract="0.31816641"
                           y3="0.5811"
                           yFract="0.06551116"
                           z3="14.64992"
                           zFract="0.55002193"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01887"
                           xFract="0.33339431"
                           y3="2.77836"
                           yFract="0.3132225"
                           z3="14.66005"
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                     <atom elementType="Cu"
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                           x3="3.98406"
                           xFract="0.26708759"
                           y3="2.16233"
                           yFract="0.24377345"
                           z3="12.11847"
                           zFract="0.45498025"/>
                     <atom elementType="Cu"
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                           x3="7.7587"
                           xFract="0.2629698"
                           y3="8.77325"
                           yFract="0.98906522"
                           z3="12.51743"
                           zFract="0.46995895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48902"
                           xFract="0.99763919"
                           y3="2.20096"
                           yFract="0.24812846"
                           z3="12.34504"
                           zFract="0.46348668"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16478"
                           xFract="0.00928674"
                           y3="8.78091"
                           yFract="0.98992879"
                           z3="12.58586"
                           zFract="0.47252811"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38874"
                           xFract="0.41676712"
                           y3="3.67197"
                           yFract="0.41396493"
                           z3="10.42711"
                           zFract="0.39147921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12691"
                           xFract="0.4175448"
                           y3="1.47262"
                           yFract="0.16601798"
                           z3="10.36848"
                           zFract="0.38927799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.78228"
                           xFract="0.15557188"
                           y3="3.79118"
                           yFract="0.42740425"
                           z3="10.26986"
                           zFract="0.38557536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56132"
                           xFract="0.16921047"
                           y3="1.43446"
                           yFract="0.16171596"
                           z3="10.19985"
                           zFract="0.38294688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52369"
                           xFract="0.4330243"
                           y3="3.6173"
                           yFract="0.40780163"
                           z3="4.38439"
                           zFract="0.16460913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.20696"
                           xFract="0.4299109"
                           y3="1.39189"
                           yFract="0.15691676"
                           z3="4.28136"
                           zFract="0.16074094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88113"
                           xFract="0.17196789"
                           y3="3.67152"
                           yFract="0.4139142"
                           z3="4.15372"
                           zFract="0.15594878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61346"
                           xFract="0.18527311"
                           y3="1.23981"
                           yFract="0.1397718"
                           z3="4.19098"
                           zFract="0.15734768"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.43201"
                           xFract="0.10954287"
                           y3="0.53697"
                           yFract="0.0605361"
                           z3="2.04558"
                           zFract="0.0768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61467"
                           xFract="0.09491572"
                           y3="2.84489"
                           yFract="0.32072285"
                           z3="2.15152"
                           zFract="0.08077745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97978"
                           xFract="0.35278066"
                           y3="0.63468"
                           yFract="0.07155158"
                           z3="2.06279"
                           zFract="0.07744614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.10789"
                           xFract="0.33903323"
                           y3="2.83251"
                           yFract="0.31932718"
                           z3="2.18354"
                           zFract="0.08197962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.88196"
                           xFract="0.25245539"
                           y3="2.24507"
                           yFract="0.25310126"
                           z3="0.17436"
                           zFract="0.00654624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69618"
                           xFract="0.25360355"
                           y3="0.17087"
                           yFract="0.01926328"
                           z3="26.62761"
                           zFract="0.99971669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.59564"
                           xFract="0.99628699"
                           y3="2.40962"
                           yFract="0.27165205"
                           z3="26.59498"
                           zFract="0.99849161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50605"
                           xFract="0.08163168"
                           y3="2.89242"
                           yFract="0.32608122"
                           z3="14.27534"
                           zFract="0.53595856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24833"
                           xFract="0.08095217"
                           y3="0.72604"
                           yFract="0.08185119"
                           z3="14.53749"
                           zFract="0.54580082"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66493"
                           xFract="0.00728245"
                           y3="4.4866"
                           yFract="0.50580344"
                           z3="26.57964"
                           zFract="0.99791568"/>
                     <atom elementType="Cu"
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                           x3="6.27598"
                           xFract="0.32997887"
                           y3="5.01633"
                           yFract="0.56552333"
                           z3="14.71603"
                           zFract="0.55250399"/>
                     <atom elementType="Cu"
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                           xFract="0.31904493"
                           y3="7.38834"
                           yFract="0.83293536"
                           z3="14.80538"
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                     <atom elementType="Cu"
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                           xFract="0.23037971"
                           y3="6.79728"
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                           xFract="0.23971977"
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                           xFract="0.00817355"
                           y3="6.66504"
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                           xFract="0.99364585"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.26609"
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                           z3="2.06084"
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                     <atom elementType="Cu"
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                           z3="2.32215"
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                     <atom elementType="Cu"
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                           y3="7.32292"
                           yFract="0.82556014"
                           z3="2.10092"
                           zFract="0.07887771"/>
                     <atom elementType="Cu"
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                           xFract="0.24447741"
                           y3="6.57323"
                           yFract="0.74104274"
                           z3="0.01463"
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                     <atom elementType="Cu"
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                           x3="5.24976"
                           xFract="0.260755"
                           y3="4.46693"
                           yFract="0.50358591"
                           z3="26.4510"
                           zFract="0.99308598"/>
                     <atom elementType="Cu"
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                           x3="3.91733"
                           xFract="0.00288969"
                           y3="6.73375"
                           yFract="0.7591392"
                           z3="26.35931"
                           zFract="0.98964353"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.12974"
                           xFract="0.08410931"
                           y3="7.39283"
                           yFract="0.83344155"
                           z3="14.84258"
                           zFract="0.55725523"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.72802"
                           xFract="0.07515972"
                           y3="5.12375"
                           yFract="0.57763348"
                           z3="14.68825"
                           zFract="0.55146101"/>
                     <atom elementType="Cu"
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                           xFract="0.49983371"
                           y3="0.07376"
                           yFract="0.00831544"
                           z3="26.57592"
                           zFract="0.99777602"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.84508"
                           xFract="0.83256547"
                           y3="0.55001"
                           yFract="0.06200619"
                           z3="14.90175"
                           zFract="0.55947673"/>
                     <atom elementType="Cu"
                           id="a67"
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                           x3="3.58033"
                           xFract="0.31717467"
                           y3="0.57448"
                           yFract="0.06476485"
                           z3="14.64647"
                           zFract="0.5498924"/>
                     <atom elementType="Cu"
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                           x3="5.02261"
                           xFract="0.3342989"
                           y3="2.76879"
                           yFract="0.31214361"
                           z3="14.65654"
                           zFract="0.55027047"/>
                     <atom elementType="Cu"
                           id="a4"
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                           xFract="0.26779852"
                           y3="2.15843"
                           yFract="0.24333378"
                           z3="12.10519"
                           zFract="0.45448166"/>
                     <atom elementType="Cu"
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                           xFract="0.26422732"
                           y3="8.76575"
                           yFract="0.9882197"
                           z3="12.52709"
                           zFract="0.47032163"/>
                     <atom elementType="Cu"
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                           x3="11.47391"
                           xFract="0.99591482"
                           y3="2.20538"
                           yFract="0.24862675"
                           z3="12.33064"
                           zFract="0.46294604"/>
                     <atom elementType="Cu"
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                           xFract="0.00963228"
                           y3="8.77743"
                           yFract="0.98953646"
                           z3="12.58586"
                           zFract="0.47252811"/>
                     <atom elementType="Cu"
                           id="a8"
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                           xFract="0.41679817"
                           y3="3.6687"
                           yFract="0.41359628"
                           z3="10.43177"
                           zFract="0.39165417"/>
                     <atom elementType="Cu"
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                           xFract="0.41887821"
                           y3="1.46509"
                           yFract="0.16516907"
                           z3="10.36358"
                           zFract="0.38909402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76646"
                           xFract="0.15407581"
                           y3="3.79032"
                           yFract="0.42730729"
                           z3="10.2566"
                           zFract="0.38507752"/>
                     <atom elementType="Cu"
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                           xFract="0.1700958"
                           y3="1.44011"
                           yFract="0.16235292"
                           z3="10.18792"
                           zFract="0.38249898"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43377628"
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                           yFract="0.40765282"
                           z3="4.39855"
                           zFract="0.16514076"/>
                     <atom elementType="Cu"
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                           xFract="0.43173914"
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                           yFract="0.15582998"
                           z3="4.29001"
                           zFract="0.1610657"/>
                     <atom elementType="Cu"
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                           xFract="0.17199396"
                           y3="3.67227"
                           yFract="0.41399875"
                           z3="4.14905"
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                     <atom elementType="Cu"
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                           xFract="0.18591714"
                           y3="1.22305"
                           yFract="0.13788234"
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                           zFract="0.15724894"/>
                     <atom elementType="Cu"
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                           xFract="0.1104331"
                           y3="0.53053"
                           yFract="0.05981008"
                           z3="2.03616"
                           zFract="0.07644633"/>
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                           xFract="0.0972983"
                           y3="2.83321"
                           yFract="0.31940609"
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                           zFract="0.08123099"/>
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                           xFract="0.35316957"
                           y3="0.62591"
                           yFract="0.07056288"
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                           xFract="0.33964035"
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                           yFract="0.31761696"
                           z3="2.18791"
                           zFract="0.08214369"/>
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                           xFract="0.25325935"
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                           yFract="0.25241695"
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                           xFract="0.99650462"
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                           yFract="0.27188654"
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                           xFract="0.08027223"
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                           yFract="0.50488238"
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                           zFract="0.99757515"/>
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                           yFract="0.83327357"
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                           zFract="0.55597046"/>
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                           xFract="0.22868384"
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                           xFract="0.23907132"
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                           xFract="0.99281538"
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                           xFract="0.42656216"
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                           xFract="0.147875"
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                     <atomArray count="128" elementType="Cu"/>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           xFract="0.17211726"
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                           yFract="0.41394351"
                           z3="4.14522"
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                     <atom elementType="Cu"
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                           x3="2.60711"
                           xFract="0.18645355"
                           y3="1.20787"
                           yFract="0.136171"
                           z3="4.18553"
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                     <atom elementType="Cu"
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                           x3="1.44159"
                           xFract="0.11112868"
                           y3="0.52543"
                           yFract="0.05923512"
                           z3="2.02717"
                           zFract="0.07610881"/>
                     <atom elementType="Cu"
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                           x3="2.64903"
                           xFract="0.09959616"
                           y3="2.82137"
                           yFract="0.31807129"
                           z3="2.17535"
                           zFract="0.08167213"/>
                     <atom elementType="Cu"
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                           x3="3.97786"
                           xFract="0.35359149"
                           y3="0.61697"
                           yFract="0.06955502"
                           z3="2.03751"
                           zFract="0.07649702"/>
                     <atom elementType="Cu"
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                           x3="5.10448"
                           xFract="0.34037895"
                           y3="2.80273"
                           yFract="0.31596988"
                           z3="2.19224"
                           zFract="0.08230626"/>
                     <atom elementType="Cu"
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                           x3="3.89192"
                           xFract="0.25406365"
                           y3="2.23379"
                           yFract="0.2518296"
                           z3="0.18905"
                           zFract="0.00709776"/>
                     <atom elementType="Cu"
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                           xFract="0.2528025"
                           y3="0.18735"
                           yFract="0.02112118"
                           z3="0.00171"
                           zFract="0.0000642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.60201"
                           xFract="0.99671331"
                           y3="2.41309"
                           yFract="0.27204325"
                           z3="26.58411"
                           zFract="0.99808351"/>
                     <atom elementType="Cu"
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                           x3="2.48066"
                           xFract="0.07896227"
                           y3="2.8958"
                           yFract="0.32646227"
                           z3="14.27577"
                           zFract="0.53597471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26423"
                           xFract="0.08335851"
                           y3="0.71089"
                           yFract="0.08014323"
                           z3="14.54148"
                           zFract="0.54595062"/>
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                           x3="2.65237"
                           xFract="0.00695694"
                           y3="4.47062"
                           yFract="0.50400191"
                           z3="26.56186"
                           zFract="0.99724814"/>
                     <atom elementType="Cu"
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                           x3="6.28129"
                           xFract="0.33170076"
                           y3="4.99498"
                           yFract="0.56311641"
                           z3="14.72656"
                           zFract="0.55289933"/>
                     <atom elementType="Cu"
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                           xFract="0.31750141"
                           y3="7.39331"
                           yFract="0.83349566"
                           z3="14.81103"
                           zFract="0.5560707"/>
                     <atom elementType="Cu"
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                           xFract="0.22732087"
                           y3="6.81635"
                           yFract="0.76845123"
                           z3="12.74346"
                           zFract="0.4784451"/>
                     <atom elementType="Cu"
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                           xFract="0.23850478"
                           y3="4.5678"
                           yFract="0.51495764"
                           z3="12.53628"
                           zFract="0.47066666"/>
                     <atom elementType="Cu"
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                           x3="3.93543"
                           xFract="0.00857444"
                           y3="6.66425"
                           yFract="0.75130401"
                           z3="12.73625"
                           zFract="0.47817441"/>
                     <atom elementType="Cu"
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                           xFract="0.99207626"
                           y3="4.59789"
                           yFract="0.51834988"
                           z3="12.34743"
                           zFract="0.46357641"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.42696094"
                           y3="8.20809"
                           yFract="0.92535108"
                           z3="10.50127"
                           zFract="0.3942635"/>
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                           xFract="0.41151259"
                           y3="6.01772"
                           yFract="0.6784165"
                           z3="10.40178"
                           zFract="0.39052822"/>
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                           xFract="0.15479523"
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                           yFract="0.92329702"
                           z3="10.39313"
                           zFract="0.39020346"/>
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                           xFract="0.14645475"
                           y3="5.98538"
                           yFract="0.67477061"
                           z3="10.46697"
                           zFract="0.39297573"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.89963815"
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                           z3="4.24475"
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                           xFract="0.17714675"
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                           yFract="0.88374118"
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                           zFract="0.15547234"/>
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                           xFract="0.17515545"
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                           yFract="0.64481765"
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                           xFract="0.09897824"
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                           z3="2.0826"
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                           xFract="0.07731913"
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                           yFract="0.81907554"
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                           xFract="0.34150675"
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                           xFract="0.33145272"
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                           xFract="0.24271726"
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                           xFract="0.25926948"
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                           xFract="0.08330419"
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                           xFract="0.49857824"
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                           xFract="0.49248574"
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                           xFract="0.75000043"
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                           xFract="0.75000032"
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                     <bond atomRefs2="a122 a123" order="S"/>
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                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25828"
                           xFract="0.01504627"
                           y3="8.84068"
                           yFract="0.99666704"
                           z3="26.51683"
                           zFract="0.99555752"/>
                     <atom elementType="Cu"
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                           x3="3.55917"
                           xFract="0.31565722"
                           y3="0.56475"
                           yFract="0.06366792"
                           z3="14.63986"
                           zFract="0.54964423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02846"
                           xFract="0.33587397"
                           y3="2.75098"
                           yFract="0.31013577"
                           z3="14.64818"
                           zFract="0.5499566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.99177"
                           xFract="0.26815375"
                           y3="2.15677"
                           yFract="0.24314663"
                           z3="12.08701"
                           zFract="0.4537991"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.78186"
                           xFract="0.26630478"
                           y3="8.7542"
                           yFract="0.9869176"
                           z3="12.54407"
                           zFract="0.47095913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44558"
                           xFract="0.9927746"
                           y3="2.21202"
                           yFract="0.24937532"
                           z3="12.30277"
                           zFract="0.46189968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16658"
                           xFract="0.00969303"
                           y3="8.77682"
                           yFract="0.98946769"
                           z3="12.58573"
                           zFract="0.47252323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38194"
                           xFract="0.41649949"
                           y3="3.66494"
                           yFract="0.41317239"
                           z3="10.44143"
                           zFract="0.39201685"/>
                     <atom elementType="Cu"
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                           x3="5.15814"
                           xFract="0.42182946"
                           y3="1.4507"
                           yFract="0.1635468"
                           z3="10.34973"
                           zFract="0.38857403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73647"
                           xFract="0.15132988"
                           y3="3.78709"
                           yFract="0.42694315"
                           z3="10.23496"
                           zFract="0.38426506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59568"
                           xFract="0.17157136"
                           y3="1.45209"
                           yFract="0.1637035"
                           z3="10.17158"
                           zFract="0.3818855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54279"
                           xFract="0.43520644"
                           y3="3.61167"
                           yFract="0.40716692"
                           z3="4.42016"
                           zFract="0.1659521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.24275"
                           xFract="0.43485384"
                           y3="1.36619"
                           yFract="0.15401944"
                           z3="4.30408"
                           zFract="0.16159395"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88408"
                           xFract="0.17234046"
                           y3="3.67002"
                           yFract="0.4137451"
                           z3="4.14237"
                           zFract="0.15552265"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6037"
                           xFract="0.18687652"
                           y3="1.19446"
                           yFract="0.1346592"
                           z3="4.18255"
                           zFract="0.15703118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44449"
                           xFract="0.11162151"
                           y3="0.52171"
                           yFract="0.05881574"
                           z3="2.01873"
                           zFract="0.07579193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66451"
                           xFract="0.10177943"
                           y3="2.80945"
                           yFract="0.31672747"
                           z3="2.18659"
                           zFract="0.08209413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97734"
                           xFract="0.35405311"
                           y3="0.60788"
                           yFract="0.06853024"
                           z3="2.02642"
                           zFract="0.07608065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.10538"
                           xFract="0.34124977"
                           y3="2.78884"
                           yFract="0.31440397"
                           z3="2.19654"
                           zFract="0.0824677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.89761"
                           xFract="0.25485705"
                           y3="2.22957"
                           yFract="0.25135385"
                           z3="0.19457"
                           zFract="0.00730501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69702"
                           xFract="0.25239473"
                           y3="0.19377"
                           yFract="0.02184495"
                           z3="0.00543"
                           zFract="0.00020387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.60443"
                           xFract="0.99691125"
                           y3="2.41377"
                           yFract="0.27211991"
                           z3="26.57975"
                           zFract="0.99791981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46886"
                           xFract="0.0777155"
                           y3="2.89748"
                           yFract="0.32665166"
                           z3="14.27638"
                           zFract="0.53599761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27001"
                           xFract="0.08430162"
                           y3="0.70417"
                           yFract="0.07938564"
                           z3="14.54361"
                           zFract="0.54603059"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64648"
                           xFract="0.0067945"
                           y3="4.4633"
                           yFract="0.50317668"
                           z3="26.55361"
                           zFract="0.9969384"/>
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                           xFract="0.33245879"
                           y3="4.98536"
                           yFract="0.56203188"
                           z3="14.7319"
                           zFract="0.55309982"/>
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                           xFract="0.31690495"
                           y3="7.39414"
                           yFract="0.83358923"
                           z3="14.81342"
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                           y3="6.82254"
                           yFract="0.76914907"
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                           zFract="0.4789726"/>
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                           y3="4.57317"
                           yFract="0.51556304"
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                           xFract="0.00845287"
                           y3="6.66464"
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                           z3="12.73604"
                           zFract="0.47816652"/>
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                           xFract="0.99143551"
                           y3="4.6073"
                           yFract="0.51941073"
                           z3="12.34487"
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                     <atom elementType="Cu"
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                           xFract="0.14524204"
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                           xFract="0.00000033"
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                           xFract="0.09866065"
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                           xFract="0.34256229"
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                           xFract="0.3320252"
                           y3="7.31329"
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                           xFract="0.00535756"
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                           xFract="0.82014097"
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                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;;s4s8;s4s8;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21;s23;s22s23s24;s23s24s25;s21s22s25s26;s25s26s27;s24s26s28;;s2s3;s2s31;;s3;s5;s5s7s35;s4s8s34s36;s7s36s37;;s5;s40;s5s7s41;s10s37s38s42;s10s13s15s43;s42s43s44;s8s15s41s44s45;s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s53s55s56s57;s52s53s54s57s58;s57s59;s33;s1s33s61;s7s34s35s36s38;s31s34s37s38;;;;s6s67;s66s68;s3s4s8s37s68s69;s4s9s69s70;s6s39;s6s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s53s80s84s85;s20s21s80s81s82s85;s26s27s87;s20s58s86s87s88;s85s87s88s89;s84s85s86s89;s89s90s91;;s27s88s89s92;s3s34s66s67s68s70;s3s66s69s95;s58s60s89s92s94;s67;s98;s39;s6s39s67s68s72s74s98s100;s5s40s100s101;s34s37s68s70s74s95s101s102;;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s116;s84s86s112s113s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s118s121s122;s93;s91s92s97s120s122;;s35s98s99s100s102;s34s35s67s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26617"
                           xFract="0.01564636"
                           y3="8.8437"
                           yFract="0.99700751"
                           z3="26.52096"
                           zFract="0.99571258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.55241"
                           xFract="0.31516464"
                           y3="0.56178"
                           yFract="0.06333309"
                           z3="14.63688"
                           zFract="0.54953235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0304"
                           xFract="0.33652109"
                           y3="2.74286"
                           yFract="0.30922035"
                           z3="14.64336"
                           zFract="0.54977564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.9896"
                           xFract="0.26781957"
                           y3="2.15894"
                           yFract="0.24339127"
                           z3="12.08202"
                           zFract="0.45361176"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.78771"
                           xFract="0.26709972"
                           y3="8.75023"
                           yFract="0.98647003"
                           z3="12.55109"
                           zFract="0.47122269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43262"
                           xFract="0.99138921"
                           y3="2.21415"
                           yFract="0.24961545"
                           z3="12.28959"
                           zFract="0.46140484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16522"
                           xFract="0.00939171"
                           y3="8.77981"
                           yFract="0.98980478"
                           z3="12.58559"
                           zFract="0.47251797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37835"
                           xFract="0.41616928"
                           y3="3.66458"
                           yFract="0.41313181"
                           z3="10.44627"
                           zFract="0.39219856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.17038"
                           xFract="0.42339595"
                           y3="1.44411"
                           yFract="0.16280386"
                           z3="10.34106"
                           zFract="0.38824852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.72263"
                           xFract="0.1501049"
                           y3="3.78485"
                           yFract="0.42669062"
                           z3="10.22691"
                           zFract="0.38396283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60512"
                           xFract="0.17214634"
                           y3="1.45824"
                           yFract="0.16439683"
                           z3="10.16734"
                           zFract="0.38172631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54789"
                           xFract="0.43587178"
                           y3="3.6087"
                           yFract="0.40683209"
                           z3="4.42732"
                           zFract="0.16622091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25199"
                           xFract="0.43610826"
                           y3="1.35994"
                           yFract="0.15331483"
                           z3="4.30932"
                           zFract="0.16179068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8857"
                           xFract="0.17266942"
                           y3="3.66699"
                           yFract="0.4134035"
                           z3="4.14058"
                           zFract="0.15545544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60014"
                           xFract="0.18718"
                           y3="1.18291"
                           yFract="0.1333571"
                           z3="4.17944"
                           zFract="0.15691442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4461"
                           xFract="0.11191229"
                           y3="0.51934"
                           yFract="0.05854856"
                           z3="2.01098"
                           zFract="0.07550097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67859"
                           xFract="0.103826"
                           y3="2.79753"
                           yFract="0.31538365"
                           z3="2.19724"
                           zFract="0.08249398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9772"
                           xFract="0.35455802"
                           y3="0.59868"
                           yFract="0.06749307"
                           z3="2.01658"
                           zFract="0.07571121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.10809"
                           xFract="0.34225109"
                           y3="2.77577"
                           yFract="0.31293051"
                           z3="2.2008"
                           zFract="0.08262764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9037"
                           xFract="0.25562694"
                           y3="2.22646"
                           yFract="0.25100324"
                           z3="0.19877"
                           zFract="0.00746269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69582"
                           xFract="0.25199009"
                           y3="0.19887"
                           yFract="0.0224199"
                           z3="0.00839"
                           zFract="0.000315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.60631"
                           xFract="0.99709649"
                           y3="2.41374"
                           yFract="0.27211652"
                           z3="26.57614"
                           zFract="0.99778428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45774"
                           xFract="0.0765402"
                           y3="2.89907"
                           yFract="0.32683091"
                           z3="14.27717"
                           zFract="0.53602727"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27411"
                           xFract="0.08504294"
                           y3="0.69812"
                           yFract="0.07870358"
                           z3="14.54578"
                           zFract="0.54611206"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64098"
                           xFract="0.00663801"
                           y3="4.45655"
                           yFract="0.50241571"
                           z3="26.54588"
                           zFract="0.99664818"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2853"
                           xFract="0.3331317"
                           y3="4.97654"
                           yFract="0.56103755"
                           z3="14.73729"
                           zFract="0.55330218"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.50987"
                           xFract="0.31643415"
                           y3="7.39378"
                           yFract="0.83354865"
                           z3="14.81558"
                           zFract="0.55624153"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.25256"
                           xFract="0.2256613"
                           y3="6.82641"
                           yFract="0.76958536"
                           z3="12.77049"
                           zFract="0.47945993"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.0769"
                           xFract="0.23765235"
                           y3="4.57738"
                           yFract="0.51603766"
                           z3="12.54062"
                           zFract="0.4708296"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.93146"
                           xFract="0.00811018"
                           y3="6.66561"
                           yFract="0.75145733"
                           z3="12.73579"
                           zFract="0.47815714"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.81378"
                           xFract="0.9908937"
                           y3="4.61518"
                           yFract="0.5202991"
                           z3="12.34373"
                           zFract="0.46343749"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.12055"
                           xFract="0.42748406"
                           y3="8.21348"
                           yFract="0.92595873"
                           z3="10.49875"
                           zFract="0.39416889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.70467"
                           xFract="0.41250837"
                           y3="6.02678"
                           yFract="0.6794379"
                           z3="10.39869"
                           zFract="0.3904122"/>
                     <atom elementType="Cu"
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                           x3="6.30918"
                           xFract="0.15298679"
                           y3="8.21376"
                           yFract="0.9259903"
                           z3="10.40126"
                           zFract="0.39050869"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.93372"
                           xFract="0.14424314"
                           y3="5.98651"
                           yFract="0.674898"
                           z3="10.48236"
                           zFract="0.39355354"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           y3="7.97207"
                           yFract="0.89874302"
                           z3="4.02345"
                           zFract="0.15105787"/>
                     <atom elementType="Cu"
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                           y3="5.73112"
                           yFract="0.64610623"
                           z3="4.2407"
                           zFract="0.15921438"/>
                     <atom elementType="Cu"
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                           x3="6.33727"
                           xFract="0.17803758"
                           y3="7.8180"
                           yFract="0.88137371"
                           z3="4.1349"
                           zFract="0.15524219"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.10198"
                           xFract="0.17606328"
                           y3="5.71344"
                           yFract="0.64411305"
                           z3="4.19567"
                           zFract="0.15752376"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.86899"
                           xFract="0.09834269"
                           y3="4.95664"
                           yFract="0.55879409"
                           z3="2.09273"
                           zFract="0.07857022"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.99497"
                           xFract="0.07828487"
                           y3="7.26273"
                           yFract="0.81877453"
                           z3="2.05002"
                           zFract="0.0769667"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.49018"
                           xFract="0.34355715"
                           y3="5.14645"
                           yFract="0.5801926"
                           z3="2.36554"
                           zFract="0.0888127"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.62689"
                           xFract="0.33266452"
                           y3="7.30853"
                           yFract="0.82393786"
                           z3="2.11051"
                           zFract="0.07923776"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.26537"
                           xFract="0.2415012"
                           y3="6.56759"
                           yFract="0.74040691"
                           z3="0.00113"
                           zFract="0.00004243"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.25184"
                           xFract="0.25790517"
                           y3="4.52109"
                           yFract="0.50969172"
                           z3="26.42411"
                           zFract="0.99207641"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.96996"
                           xFract="0.00608903"
                           y3="6.76815"
                           yFract="0.76301733"
                           z3="26.31953"
                           zFract="0.98815002"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.10245"
                           xFract="0.08233892"
                           y3="7.37697"
                           yFract="0.83165355"
                           z3="14.88532"
                           zFract="0.55885987"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.66421"
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                           id="a3"
                           x3="5.03161"
                           xFract="0.33706593"
                           y3="2.73529"
                           yFract="0.30836694"
                           z3="14.63816"
                           zFract="0.54958041"/>
                     <atom elementType="Cu"
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                           x3="3.98534"
                           xFract="0.26717762"
                           y3="2.16295"
                           yFract="0.24384335"
                           z3="12.07959"
                           zFract="0.45352053"/>
                     <atom elementType="Cu"
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                           xFract="0.26772855"
                           y3="8.74744"
                           yFract="0.9861555"
                           z3="12.55702"
                           zFract="0.47144533"/>
                     <atom elementType="Cu"
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                           xFract="0.99013525"
                           y3="2.21549"
                           yFract="0.24976652"
                           z3="12.27705"
                           zFract="0.46093404"/>
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                           id="a7"
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                           xFract="0.00887269"
                           y3="8.78493"
                           yFract="0.99038199"
                           z3="12.58541"
                           zFract="0.47251122"/>
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                           xFract="0.41572172"
                           y3="3.66528"
                           yFract="0.41321072"
                           z3="10.45103"
                           zFract="0.39237728"/>
                     <atom elementType="Cu"
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                           xFract="0.42498652"
                           y3="1.43808"
                           yFract="0.16212406"
                           z3="10.33152"
                           zFract="0.38789035"/>
                     <atom elementType="Cu"
                           id="a10"
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                           xFract="0.1489864"
                           y3="3.78228"
                           yFract="0.42640089"
                           z3="10.22083"
                           zFract="0.38373456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61342"
                           xFract="0.17260947"
                           y3="1.4644"
                           yFract="0.16509128"
                           z3="10.16569"
                           zFract="0.38166437"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.08333333"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43649613"
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                           yFract="0.40643864"
                           z3="4.43196"
                           zFract="0.16639512"/>
                     <atom elementType="Cu"
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                           xFract="0.43715795"
                           y3="1.35488"
                           yFract="0.15274439"
                           z3="4.31331"
                           zFract="0.16194048"/>
                     <atom elementType="Cu"
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                           xFract="0.17310132"
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                           yFract="0.41292437"
                           z3="4.13991"
                           zFract="0.15543029"/>
                     <atom elementType="Cu"
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                           xFract="0.18736677"
                           y3="1.17324"
                           yFract="0.13226693"
                           z3="4.17623"
                           zFract="0.1567939"/>
                     <atom elementType="Cu"
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                           xFract="0.11200411"
                           y3="0.5183"
                           yFract="0.05843131"
                           z3="2.00399"
                           zFract="0.07523853"/>
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                           xFract="0.10572331"
                           y3="2.78566"
                           yFract="0.31404547"
                           z3="2.2072"
                           zFract="0.08286792"/>
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                           xFract="0.35511184"
                           y3="0.58934"
                           yFract="0.06644011"
                           z3="2.00807"
                           zFract="0.07539171"/>
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                           xFract="0.34338023"
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                           yFract="0.31155287"
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                           zFract="0.08278607"/>
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                           xFract="0.25636813"
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                           yFract="0.25078227"
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                           xFract="0.25159388"
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                           yFract="0.02284717"
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                           zFract="0.00039346"/>
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                           xFract="0.99727114"
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                           yFract="0.27203084"
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                           zFract="0.99767803"/>
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                           yFract="0.32699326"
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                           yFract="0.07810383"
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                           xFract="0.00648994"
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                           yFract="0.50172576"
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                           xFract="0.33371152"
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                           yFract="0.56013565"
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                           xFract="0.31609224"
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                           xFract="0.22536371"
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                           yFract="0.76976461"
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                           zFract="0.47990633"/>
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                           xFract="0.23737221"
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                           yFract="0.51637925"
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                           yFract="0.75163208"
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                           xFract="0.99044774"
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                           yFract="0.52101723"
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                           yFract="0.92612784"
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                           xFract="0.41291682"
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                           xFract="0.08333344"
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           x3="5.28171"
                           xFract="0.01672615"
                           y3="8.85146"
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                           z3="26.52991"
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                           y3="8.79205"
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                           yFract="0.16578123"
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                           y3="3.6573"
                           yFract="0.41231109"
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                           xFract="0.18743656"
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                           yFract="0.13138534"
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                           yFract="0.31271631"
                           z3="2.21643"
                           zFract="0.08321445"/>
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                           id="a26"
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                           xFract="0.35571692"
                           y3="0.57987"
                           yFract="0.0653725"
                           z3="2.00095"
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                     <atom elementType="Cu"
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                           xFract="0.34463551"
                           y3="2.75221"
                           yFract="0.31027444"
                           z3="2.2092"
                           zFract="0.08294301"/>
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                           xFract="0.25707292"
                           y3="2.22374"
                           yFract="0.2506966"
                           z3="0.20319"
                           zFract="0.00762864"/>
                     <atom elementType="Cu"
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                           y3="0.20514"
                           yFract="0.02312676"
                           z3="0.01164"
                           zFract="0.00043702"/>
                     <atom elementType="Cu"
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                           xFract="0.99743447"
                           y3="2.41152"
                           yFract="0.27186625"
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                           zFract="0.99760068"/>
                     <atom elementType="Cu"
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                           xFract="0.07442142"
                           y3="2.90174"
                           yFract="0.32713192"
                           z3="14.27899"
                           zFract="0.5360956"/>
                     <atom elementType="Cu"
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                           xFract="0.08587117"
                           y3="0.68819"
                           yFract="0.07758411"
                           z3="14.55016"
                           zFract="0.5462765"/>
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                           xFract="0.00635292"
                           y3="4.44498"
                           yFract="0.50111135"
                           z3="26.53211"
                           zFract="0.9961312"/>
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                           xFract="0.33419209"
                           y3="4.9614"
                           yFract="0.55933072"
                           z3="14.74818"
                           zFract="0.55371104"/>
                     <atom elementType="Cu"
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                           xFract="0.31587768"
                           y3="7.38938"
                           yFract="0.83305261"
                           z3="14.81938"
                           zFract="0.5563842"/>
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                           xFract="0.22540088"
                           y3="6.82741"
                           yFract="0.76969809"
                           z3="12.79317"
                           zFract="0.48031143"/>
                     <atom elementType="Cu"
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                           xFract="0.23718756"
                           y3="4.5823"
                           yFract="0.51659232"
                           z3="12.54483"
                           zFract="0.47098767"/>
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                           xFract="0.00678413"
                           y3="6.66932"
                           yFract="0.75187559"
                           z3="12.73536"
                           zFract="0.47814099"/>
                     <atom elementType="Cu"
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                           xFract="0.99009271"
                           y3="4.62648"
                           yFract="0.52157302"
                           z3="12.34538"
                           zFract="0.46349944"/>
                     <atom elementType="Cu"
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                           x3="9.12325"
                           xFract="0.42762197"
                           y3="8.21571"
                           yFract="0.92621013"
                           z3="10.49525"
                           zFract="0.39403749"/>
                     <atom elementType="Cu"
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                           xFract="0.41326671"
                           y3="6.03496"
                           yFract="0.68036008"
                           z3="10.39985"
                           zFract="0.39045576"/>
                     <atom elementType="Cu"
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                           xFract="0.15166857"
                           y3="8.23505"
                           yFract="0.92839046"
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                           xFract="0.14288379"
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                           yFract="0.67471311"
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                           xFract="0.08333344"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
                           y3="5.17431"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.89769683"
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                           xFract="0.42649198"
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                           xFract="0.17831311"
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                           zFract="0.1568979"/>
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                           xFract="0.07980627"
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                           yFract="0.74058616"
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                           xFract="0.00734679"
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                     <bond atomRefs2="a104 a111" order="S"/>
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                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;;s4s8;s4s8;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20;s16s17s21;s23;s22s23s24;s23s24s25;s21s22s25s26;s25s26s27;s24s26s28;;s2s3;s2s31;;s3;s5;s5s7s35;s8s34s36;s7s36s37;;s5;s40;s5s7s41;s10s37s38s42;s10s13s15s43;s42s43s44;s8s15s41s44s45;s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s53s55s56s57;s52s53s54s57s58;s1;s33s60;s1s60s61;s35s36s38;s31s34s37s38;;;;s6s67;s66s68;s3s4s8s37s68s69;s4s9s69s70;s6s39;s6s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s53s80s84s85;s20s21s80s81s82s85;s27s87;s20s58s86s87s88;s85s88s89;s84s85s86s89;s89s90s91;;s27s88s89s92;s3s34s66s67s68s70;s3s66s95;s58s89s92;s39s67;s98;s39;s6s39s67s68s72s74s98s100;s5s40s100s101;s34s68s70s74s95s101s102;;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79;s40s47s106s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116;s84s86s112s113s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s118s121s122;s93;s91s92s97s120s122;s60;s35s98s100s102;s34s35s67s95s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28932"
                           xFract="0.0172042"
                           y3="8.85616"
                           yFract="0.99841221"
                           z3="26.53461"
                           zFract="0.99622506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.54829"
                           xFract="0.3148368"
                           y3="0.56046"
                           yFract="0.06318428"
                           z3="14.63004"
                           zFract="0.54927555"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.03176"
                           xFract="0.33784267"
                           y3="2.72177"
                           yFract="0.30684274"
                           z3="14.62659"
                           zFract="0.54914602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97147"
                           xFract="0.26509968"
                           y3="2.17579"
                           yFract="0.24529088"
                           z3="12.08168"
                           zFract="0.45359899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.79901"
                           xFract="0.26848199"
                           y3="8.74528"
                           yFract="0.98591199"
                           z3="12.56541"
                           zFract="0.47176033"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39921"
                           xFract="0.9880281"
                           y3="2.21591"
                           yFract="0.24981387"
                           z3="12.2541"
                           zFract="0.46007239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.15524"
                           xFract="0.00722176"
                           y3="8.80102"
                           yFract="0.99219592"
                           z3="12.58493"
                           zFract="0.47249319"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36425"
                           xFract="0.41448827"
                           y3="3.66998"
                           yFract="0.41374059"
                           z3="10.46013"
                           zFract="0.39271893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.20951"
                           xFract="0.42812102"
                           y3="1.42806"
                           yFract="0.16099444"
                           z3="10.31085"
                           zFract="0.38711431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.68675"
                           xFract="0.14707196"
                           y3="3.77651"
                           yFract="0.4257504"
                           z3="10.21469"
                           zFract="0.38350404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62657"
                           xFract="0.17320959"
                           y3="1.47653"
                           yFract="0.16645878"
                           z3="10.16991"
                           zFract="0.3818228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.5589"
                           xFract="0.43761524"
                           y3="3.59684"
                           yFract="0.40549504"
                           z3="4.43375"
                           zFract="0.16646232"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.27133"
                           xFract="0.4386605"
                           y3="1.34816"
                           yFract="0.1519868"
                           z3="4.31756"
                           zFract="0.16210004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89277"
                           xFract="0.17427567"
                           y3="3.65074"
                           yFract="0.41157154"
                           z3="4.14198"
                           zFract="0.15550801"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58875"
                           xFract="0.18739318"
                           y3="1.1594"
                           yFract="0.13070666"
                           z3="4.16956"
                           zFract="0.15654348"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44351"
                           xFract="0.11162842"
                           y3="0.51989"
                           yFract="0.05861056"
                           z3="1.99251"
                           zFract="0.07480752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71173"
                           xFract="0.10905473"
                           y3="2.76217"
                           yFract="0.31139729"
                           z3="2.22488"
                           zFract="0.0835317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97941"
                           xFract="0.35637578"
                           y3="0.57026"
                           yFract="0.0642891"
                           z3="1.9952"
                           zFract="0.07490852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12697"
                           xFract="0.34601317"
                           y3="2.74173"
                           yFract="0.30909296"
                           z3="2.21334"
                           zFract="0.08309844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.92403"
                           xFract="0.25774146"
                           y3="2.22416"
                           yFract="0.25074394"
                           z3="0.20347"
                           zFract="0.00763915"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68843"
                           xFract="0.25084695"
                           y3="0.20635"
                           yFract="0.02326317"
                           z3="0.01183"
                           zFract="0.00044415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.60884"
                           xFract="0.99759096"
                           y3="2.40935"
                           yFract="0.27162161"
                           z3="26.56995"
                           zFract="0.99755188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42851"
                           xFract="0.07348178"
                           y3="2.9027"
                           yFract="0.32724015"
                           z3="14.27994"
                           zFract="0.53613127"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27548"
                           xFract="0.0859557"
                           y3="0.6843"
                           yFract="0.07714557"
                           z3="14.55236"
                           zFract="0.5463591"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62734"
                           xFract="0.00622623"
                           y3="4.44023"
                           yFract="0.50057585"
                           z3="26.52606"
                           zFract="0.99590406"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28768"
                           xFract="0.3345726"
                           y3="4.9551"
                           yFract="0.55862048"
                           z3="14.75369"
                           zFract="0.55391791"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.49842"
                           xFract="0.31578919"
                           y3="7.38539"
                           yFract="0.83260279"
                           z3="14.8211"
                           zFract="0.55644877"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.22574634"
                           y3="6.82478"
                           yFract="0.7694016"
                           z3="12.80289"
                           zFract="0.48067636"/>
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                           xFract="0.23709843"
                           y3="4.58305"
                           yFract="0.51667687"
                           z3="12.54694"
                           zFract="0.47106688"/>
                     <atom elementType="Cu"
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                           x3="3.91174"
                           xFract="0.00581903"
                           y3="6.6721"
                           yFract="0.75218899"
                           z3="12.73526"
                           zFract="0.47813724"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.81138"
                           xFract="0.98982062"
                           y3="4.63006"
                           yFract="0.52197661"
                           z3="12.34794"
                           zFract="0.46359556"/>
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                           xFract="0.42754597"
                           y3="8.21569"
                           yFract="0.92620788"
                           z3="10.49316"
                           zFract="0.39395902"/>
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                           xFract="0.41356039"
                           y3="6.03867"
                           yFract="0.68077833"
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                     <atom elementType="Cu"
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                           xFract="0.15118673"
                           y3="8.24462"
                           yFract="0.92946935"
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                     <atom elementType="Cu"
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                           x3="4.91403"
                           xFract="0.14251184"
                           y3="5.98312"
                           yFract="0.67451582"
                           z3="10.5039"
                           zFract="0.39436225"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
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                     <atom elementType="Cu"
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                           yFract="0.49999977"
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                           yFract="0.89711962"
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                           y3="4.94698"
                           yFract="0.55770506"
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                           yFract="0.57815996"
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                           yFract="0.76453927"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
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                           zFract="0.23548614"/>
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               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29682"
                           xFract="0.01764333"
                           y3="8.86136"
                           yFract="0.99899844"
                           z3="26.53941"
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                           x3="3.55216"
                           xFract="0.31510472"
                           y3="0.56241"
                           yFract="0.06340412"
                           z3="14.62855"
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                     <atom elementType="Cu"
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                           x3="5.0307"
                           xFract="0.33807514"
                           y3="2.71581"
                           yFract="0.30617083"
                           z3="14.62025"
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                     <atom elementType="Cu"
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                           x3="3.96235"
                           xFract="0.26373409"
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                           yFract="0.24624125"
                           z3="12.08583"
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                     <atom elementType="Cu"
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                           x3="7.80065"
                           xFract="0.2686111"
                           y3="8.74583"
                           yFract="0.98597399"
                           z3="12.56787"
                           zFract="0.47185269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.38994"
                           xFract="0.98717096"
                           y3="2.21506"
                           yFract="0.24971804"
                           z3="12.24376"
                           zFract="0.45968418"/>
                     <atom elementType="Cu"
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                           x3="5.15006"
                           xFract="0.00611852"
                           y3="8.81162"
                           yFract="0.99339092"
                           z3="12.58466"
                           zFract="0.47248306"/>
                     <atom elementType="Cu"
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                           x3="6.35862"
                           xFract="0.41371257"
                           y3="3.67399"
                           yFract="0.41419266"
                           z3="10.4644"
                           zFract="0.39287924"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.2225"
                           xFract="0.42960685"
                           y3="1.4242"
                           yFract="0.16055928"
                           z3="10.30026"
                           zFract="0.38671671"/>
                     <atom elementType="Cu"
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                           x3="3.67681"
                           xFract="0.14627285"
                           y3="3.77347"
                           yFract="0.42540768"
                           z3="10.21462"
                           zFract="0.38350141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63142"
                           xFract="0.17335279"
                           y3="1.48239"
                           yFract="0.16711941"
                           z3="10.17555"
                           zFract="0.38203455"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.56116"
                           xFract="0.43810533"
                           y3="3.59206"
                           yFract="0.40495616"
                           z3="4.4310"
                           zFract="0.16635908"/>
                     <atom elementType="Cu"
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                           x3="5.27512"
                           xFract="0.43913424"
                           y3="1.34632"
                           yFract="0.15177936"
                           z3="4.31784"
                           zFract="0.16211056"/>
                     <atom elementType="Cu"
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                           x3="3.89592"
                           xFract="0.17501161"
                           y3="3.64314"
                           yFract="0.41071474"
                           z3="4.14472"
                           zFract="0.15561088"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58474"
                           xFract="0.18724518"
                           y3="1.15508"
                           yFract="0.13021964"
                           z3="4.16615"
                           zFract="0.15641545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44038"
                           xFract="0.11118304"
                           y3="0.52237"
                           yFract="0.05889015"
                           z3="1.98811"
                           zFract="0.07464233"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71977"
                           xFract="0.11049357"
                           y3="2.75057"
                           yFract="0.31008955"
                           z3="2.23254"
                           zFract="0.08381929"/>
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                           id="a26"
                           x3="3.98108"
                           xFract="0.35708785"
                           y3="0.56052"
                           yFract="0.06319105"
                           z3="1.99083"
                           zFract="0.07474445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.13673"
                           xFract="0.34750889"
                           y3="2.7321"
                           yFract="0.30800731"
                           z3="2.21744"
                           zFract="0.08325237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93139"
                           xFract="0.25837154"
                           y3="2.22573"
                           yFract="0.25092094"
                           z3="0.20252"
                           zFract="0.00760348"/>
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                           id="a29"
                           x3="2.68493"
                           xFract="0.2505058"
                           y3="0.20634"
                           yFract="0.02326204"
                           z3="0.01102"
                           zFract="0.00041374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.60872"
                           xFract="0.99774102"
                           y3="2.40648"
                           yFract="0.27129806"
                           z3="26.56939"
                           zFract="0.99753085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42007"
                           xFract="0.07262056"
                           y3="2.90336"
                           yFract="0.32731455"
                           z3="14.28086"
                           zFract="0.53616581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2723"
                           xFract="0.08582674"
                           y3="0.68108"
                           yFract="0.07678255"
                           z3="14.55457"
                           zFract="0.54644208"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62383"
                           xFract="0.00611183"
                           y3="4.43618"
                           yFract="0.50011927"
                           z3="26.52057"
                           zFract="0.99569794"/>
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                           xFract="0.33485123"
                           y3="4.94962"
                           yFract="0.55800268"
                           z3="14.75926"
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                           xFract="0.31582297"
                           y3="7.38027"
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                           z3="14.82274"
                           zFract="0.55651035"/>
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                           y3="6.82029"
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                           y3="6.6755"
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                           z3="14.92311"
                           zFract="0.56027868"/>
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                           xFract="0.06820894"
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                           y3="0.1256"
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                           zFract="0.99478148"/>
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                           xFract="0.82996956"
                           y3="0.52058"
                           yFract="0.05868835"
                           z3="14.99631"
                           zFract="0.56302692"/>
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                           x3="10.0786"
                           xFract="0.81898069"
                           y3="2.92753"
                           yFract="0.33003939"
                           z3="14.60005"
                           zFract="0.54814959"/>
                     <atom elementType="Cu"
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                           z3="12.58438"
                           zFract="0.47247254"/>
                     <atom elementType="Cu"
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                           x3="6.35261"
                           xFract="0.41283719"
                           y3="3.67911"
                           yFract="0.41476987"
                           z3="10.46847"
                           zFract="0.39303205"/>
                     <atom elementType="Cu"
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                           xFract="0.43100099"
                           y3="1.42117"
                           yFract="0.16021769"
                           z3="10.28987"
                           zFract="0.38632663"/>
                     <atom elementType="Cu"
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                           x3="3.66792"
                           xFract="0.14557569"
                           y3="3.77044"
                           yFract="0.42506609"
                           z3="10.2165"
                           zFract="0.383572"/>
                     <atom elementType="Cu"
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                           xFract="0.17339792"
                           y3="1.48805"
                           yFract="0.1677575"
                           z3="10.18337"
                           zFract="0.38232815"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.43854512"
                           y3="3.58696"
                           yFract="0.4043812"
                           z3="4.42591"
                           zFract="0.16616798"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.43944137"
                           y3="1.34534"
                           yFract="0.15166888"
                           z3="4.31692"
                           zFract="0.16207602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89946"
                           xFract="0.1758403"
                           y3="3.63457"
                           yFract="0.40974859"
                           z3="4.14855"
                           zFract="0.15575467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58065"
                           xFract="0.18699919"
                           y3="1.15236"
                           yFract="0.129913"
                           z3="4.16271"
                           zFract="0.1562863"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.43626"
                           xFract="0.11058519"
                           y3="0.52584"
                           yFract="0.05928134"
                           z3="1.98463"
                           zFract="0.07451167"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.11178392"
                           y3="2.73911"
                           yFract="0.30879759"
                           z3="2.23936"
                           zFract="0.08407535"/>
                     <atom elementType="Cu"
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                           xFract="0.35785355"
                           y3="0.55066"
                           yFract="0.06207946"
                           z3="1.98777"
                           zFract="0.07462956"/>
                     <atom elementType="Cu"
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                           xFract="0.3491164"
                           y3="2.72331"
                           yFract="0.30701635"
                           z3="2.22147"
                           zFract="0.08340368"/>
                     <atom elementType="Cu"
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                           xFract="0.25896346"
                           y3="2.22841"
                           yFract="0.25122307"
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                           zFract="0.00752464"/>
                     <atom elementType="Cu"
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                           xFract="0.2501935"
                           y3="0.20516"
                           yFract="0.02312901"
                           z3="0.00921"
                           zFract="0.00034578"/>
                     <atom elementType="Cu"
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                           xFract="0.99788784"
                           y3="2.40294"
                           yFract="0.27089897"
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                           zFract="0.99753761"/>
                     <atom elementType="Cu"
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                           xFract="0.07183821"
                           y3="2.90366"
                           yFract="0.32734837"
                           z3="14.28172"
                           zFract="0.5361981"/>
                     <atom elementType="Cu"
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                           xFract="0.08549767"
                           y3="0.6785"
                           yFract="0.07649169"
                           z3="14.55678"
                           zFract="0.54652505"/>
                     <atom elementType="Cu"
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                           xFract="0.00601028"
                           y3="4.43282"
                           yFract="0.49974047"
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                           zFract="0.99551209"/>
                     <atom elementType="Cu"
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                           xFract="0.3350284"
                           y3="4.94497"
                           yFract="0.55747846"
                           z3="14.76489"
                           zFract="0.55433841"/>
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                           id="a35"
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                           xFract="0.31597298"
                           y3="7.37411"
                           yFract="0.83133112"
                           z3="14.82435"
                           zFract="0.55657079"/>
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                           xFract="0.2272382"
                           y3="6.81411"
                           yFract="0.7681987"
                           z3="12.81917"
                           zFract="0.48128759"/>
                     <atom elementType="Cu"
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                           xFract="0.23718208"
                           y3="4.58141"
                           yFract="0.51649199"
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                           zFract="0.47123358"/>
                     <atom elementType="Cu"
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                           xFract="0.00335132"
                           y3="6.67954"
                           yFract="0.75302775"
                           z3="12.73539"
                           zFract="0.47814212"/>
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                           xFract="0.98950051"
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                           yFract="0.52236105"
                           z3="12.35594"
                           zFract="0.46389591"/>
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                           xFract="0.42712139"
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                           yFract="0.9259655"
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                           zFract="0.39377881"/>
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                           xFract="0.41398519"
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                           yFract="0.68152014"
                           z3="10.40908"
                           zFract="0.39080229"/>
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                           xFract="0.15055291"
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                           yFract="0.93138136"
                           z3="10.42978"
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                           xFract="0.14233166"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           xFract="0.08298639"
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.1901"
                           xFract="0.01839988"
                           y3="0.00284"
                           yFract="0.00032017"
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                           y3="0.56949"
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                           zFract="0.5491524"/>
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                           y3="2.70542"
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                     <atom elementType="Cu"
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                           xFract="0.26051532"
                           y3="2.20417"
                           yFract="0.24849034"
                           z3="12.09957"
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                           xFract="0.26838915"
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                           yFract="0.98644523"
                           z3="12.56944"
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                           xFract="0.98583658"
                           y3="2.21147"
                           yFract="0.24931332"
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                           xFract="0.00344511"
                           y3="8.83686"
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                           zFract="0.47246241"/>
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                           y3="3.68533"
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                           yFract="0.42473352"
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                           y3="1.49345"
                           yFract="0.16836628"
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                           xFract="0.33333343"
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                           yFract="0.15164182"
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                           x3="3.90339"
                           xFract="0.17675555"
                           y3="3.62514"
                           yFract="0.40868548"
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                           xFract="0.18666489"
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                           z3="1.98598"
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                           xFract="0.35083"
                           y3="2.71534"
                           yFract="0.30611784"
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                           x3="3.94683"
                           xFract="0.25951879"
                           y3="2.23212"
                           yFract="0.25164133"
                           z3="0.19724"
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                           xFract="0.24991433"
                           y3="0.20289"
                           yFract="0.0228731"
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                           xFract="0.99803589"
                           y3="2.39872"
                           yFract="0.27042322"
                           z3="26.57046"
                           zFract="0.99757102"/>
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                           x3="2.40496"
                           xFract="0.07113293"
                           y3="2.90358"
                           yFract="0.32733936"
                           z3="14.28251"
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                           xFract="0.08498222"
                           y3="0.67649"
                           yFract="0.07626509"
                           z3="14.55902"
                           zFract="0.54660915"/>
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                           xFract="0.005922"
                           y3="4.43016"
                           yFract="0.49944059"
                           z3="26.51118"
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                           xFract="0.33510595"
                           y3="4.9411"
                           yFract="0.55704217"
                           z3="14.77056"
                           zFract="0.55455128"/>
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                           xFract="0.31623708"
                           y3="7.3670"
                           yFract="0.83052957"
                           z3="14.82593"
                           zFract="0.55663011"/>
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                           xFract="0.22831785"
                           y3="6.80644"
                           yFract="0.76733401"
                           z3="12.82578"
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                           xFract="0.23734323"
                           y3="4.57914"
                           yFract="0.51623607"
                           z3="12.55378"
                           zFract="0.47132369"/>
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                           xFract="0.00187841"
                           y3="6.68421"
                           yFract="0.75355423"
                           z3="12.73565"
                           zFract="0.47815188"/>
                     <atom elementType="Cu"
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                           x3="12.80944"
                           xFract="0.98943956"
                           y3="4.63346"
                           yFract="0.52235992"
                           z3="12.36116"
                           zFract="0.46409189"/>
                     <atom elementType="Cu"
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                           x3="9.11219"
                           xFract="0.42677834"
                           y3="8.21152"
                           yFract="0.92573777"
                           z3="10.48569"
                           zFract="0.39367856"/>
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                           x3="7.73347"
                           xFract="0.41411955"
                           y3="6.04808"
                           yFract="0.68183918"
                           z3="10.41404"
                           zFract="0.39098851"/>
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                           xFract="0.15039076"
                           y3="8.26896"
                           yFract="0.93221335"
                           z3="10.43668"
                           zFract="0.39183851"/>
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                           xFract="0.1425013"
                           y3="5.97482"
                           yFract="0.67358011"
                           z3="10.52297"
                           zFract="0.39507822"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.40841457"
                           y3="7.94068"
                           yFract="0.89520422"
                           z3="4.05766"
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                           xFract="0.42965649"
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                           yFract="0.64523929"
                           z3="4.25009"
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                           xFract="0.17722427"
                           y3="7.79176"
                           yFract="0.87841551"
                           z3="4.12178"
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                           xFract="0.17626744"
                           y3="5.71711"
                           yFract="0.64452679"
                           z3="4.15392"
                           zFract="0.15595628"/>
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                           xFract="0.09674469"
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                           yFract="0.55730371"
                           z3="2.09957"
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                           xFract="0.08424269"
                           y3="7.23981"
                           yFract="0.81619061"
                           z3="2.03598"
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                           xFract="0.34826144"
                           y3="5.10193"
                           yFract="0.57517357"
                           z3="2.36666"
                           zFract="0.08885474"/>
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                           y3="7.26721"
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                           z3="2.08068"
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                           xFract="0.24192761"
                           y3="6.58152"
                           yFract="0.74197732"
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                           zFract="0.99982969"/>
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                           xFract="0.25473867"
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                           zFract="0.99170134"/>
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                           xFract="0.00896508"
                           y3="6.78492"
                           yFract="0.76490792"
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                           xFract="0.07877642"
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                           z3="26.48021"
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                           xFract="0.82965332"
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                           zFract="0.56358183"/>
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                           xFract="0.89482843"
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                           xFract="0.88847387"
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                           xFract="0.65240486"
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                           xFract="0.65373319"
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                           xFract="0.93083448"
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                           xFract="0.84396065"
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                     <bond atomRefs2="a100 a107" order="S"/>
                     <bond atomRefs2="a100 a106" order="S"/>
                     <bond atomRefs2="a100 a102" order="S"/>
                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a101 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;;s4s8;s4;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17;s23;s22s23s24;s23s24s25;s21s22s25s26;s25s26s27;s24s26s28;;s2s3;s2s31;;s3;s5;s5s7s35;s4s8s34s36;s7s36s37;;s5;s40;s5s7s41;s10s37s38;s10s13s15s43;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s53s55s56s57;s52s53s54s57s58;;s33s60;s60s61;s35s36s38;s31s34s37s38;;;;s6s67;s66s68;s3s4s8s37s68s69;s4s9s69s70;s6s39;s6s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s76s77;s72s73s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s27s87;s20s58s86s87s88;s85s88s89;s84s85s86s89;s89s90s91;;s27s88s89s92;s3s34s66s67s68s70;s3s66s95;s58s89s92;s39s67;s98;s39;s6s39s67s68s72s74s98s100;s5s40s100s101;s34s68s70s74s95s101s102;;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116;s84s86s112s113s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s121s122;s93;s91s92s97s120s122;s60;s35s98s102;s34s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19704"
                           xFract="0.01871613"
                           y3="0.00925"
                           yFract="0.00104281"
                           z3="26.55389"
                           zFract="0.99694891"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.57762"
                           xFract="0.31691403"
                           y3="0.57441"
                           yFract="0.06475696"
                           z3="14.62643"
                           zFract="0.54914001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02315"
                           xFract="0.33817395"
                           y3="2.70098"
                           yFract="0.30449895"
                           z3="14.59906"
                           zFract="0.54811242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.92899"
                           xFract="0.25872401"
                           y3="2.21532"
                           yFract="0.24974735"
                           z3="12.10894"
                           zFract="0.45462245"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.79934"
                           xFract="0.26804748"
                           y3="8.75356"
                           yFract="0.98684544"
                           z3="12.56866"
                           zFract="0.47188235"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36774"
                           xFract="0.985353"
                           y3="2.20886"
                           yFract="0.24901908"
                           z3="12.2177"
                           zFract="0.45870578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.12973"
                           xFract="0.00191274"
                           y3="8.85102"
                           yFract="0.99783274"
                           z3="12.58386"
                           zFract="0.47245302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.33966"
                           xFract="0.41081131"
                           y3="3.69262"
                           yFract="0.41629294"
                           z3="10.47592"
                           zFract="0.39331175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.25761"
                           xFract="0.43339887"
                           y3="1.41774"
                           yFract="0.159831"
                           z3="10.2707"
                           zFract="0.3856069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.65339"
                           xFract="0.14448064"
                           y3="3.7647"
                           yFract="0.42441898"
                           z3="10.22587"
                           zFract="0.38392379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63938"
                           xFract="0.17321904"
                           y3="1.49855"
                           yFract="0.16894124"
                           z3="10.20491"
                           zFract="0.38313686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.56383"
                           xFract="0.43926734"
                           y3="3.57607"
                           yFract="0.4031535"
                           z3="4.40917"
                           zFract="0.16553948"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.27951"
                           xFract="0.43961133"
                           y3="1.34546"
                           yFract="0.15168241"
                           z3="4.31163"
                           zFract="0.16187741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90768"
                           xFract="0.17774992"
                           y3="3.61493"
                           yFract="0.40753444"
                           z3="4.15921"
                           zFract="0.15615489"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57238"
                           xFract="0.18625603"
                           y3="1.15122"
                           yFract="0.12978448"
                           z3="4.15589"
                           zFract="0.15603025"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42545"
                           xFract="0.10898978"
                           y3="0.53542"
                           yFract="0.06036136"
                           z3="1.98051"
                           zFract="0.07435699"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73567"
                           xFract="0.11395512"
                           y3="2.7167"
                           yFract="0.30627116"
                           z3="2.2504"
                           zFract="0.08448984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98886"
                           xFract="0.35952608"
                           y3="0.53074"
                           yFract="0.05983375"
                           z3="1.98538"
                           zFract="0.07453983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17545"
                           xFract="0.35263812"
                           y3="2.70817"
                           yFract="0.30530952"
                           z3="2.22922"
                           zFract="0.08369465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95485"
                           xFract="0.260038"
                           y3="2.2368"
                           yFract="0.25216893"
                           z3="0.19308"
                           zFract="0.00724907"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67251"
                           xFract="0.24967312"
                           y3="0.1996"
                           yFract="0.0225022"
                           z3="0.00273"
                           zFract="0.0001025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.6060"
                           xFract="0.99818683"
                           y3="2.39386"
                           yFract="0.26987532"
                           z3="26.57204"
                           zFract="0.99763034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39823"
                           xFract="0.07050405"
                           y3="2.90308"
                           yFract="0.32728299"
                           z3="14.2832"
                           zFract="0.53625366"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25314"
                           xFract="0.08429825"
                           y3="0.67501"
                           yFract="0.07609824"
                           z3="14.56129"
                           zFract="0.54669437"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61651"
                           xFract="0.00584811"
                           y3="4.42818"
                           yFract="0.49921738"
                           z3="26.50726"
                           zFract="0.99519822"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28307"
                           xFract="0.33508528"
                           y3="4.93802"
                           yFract="0.55669494"
                           z3="14.77626"
                           zFract="0.55476529"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.49158"
                           xFract="0.31660556"
                           y3="7.35906"
                           yFract="0.82963444"
                           z3="14.8275"
                           zFract="0.55668906"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.27595"
                           xFract="0.22957622"
                           y3="6.79747"
                           yFract="0.76632276"
                           z3="12.83136"
                           zFract="0.48174525"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.0753"
                           xFract="0.23757505"
                           y3="4.57598"
                           yFract="0.51587983"
                           z3="12.55633"
                           zFract="0.47141943"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.86495"
                           xFract="0.00027055"
                           y3="6.68949"
                           yFract="0.75414948"
                           z3="12.73606"
                           zFract="0.47816727"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.80878"
                           xFract="0.98943431"
                           y3="4.63241"
                           yFract="0.52224155"
                           z3="12.36705"
                           zFract="0.46431303"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.10638"
                           xFract="0.42635483"
                           y3="8.20897"
                           yFract="0.92545029"
                           z3="10.48288"
                           zFract="0.39357306"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.73579"
                           xFract="0.41420401"
                           y3="6.0506"
                           yFract="0.68212328"
                           z3="10.41988"
                           zFract="0.39120777"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.31759"
                           xFract="0.15032207"
                           y3="8.2756"
                           yFract="0.93296192"
                           z3="10.44391"
                           zFract="0.39210996"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.91042"
                           xFract="0.14282622"
                           y3="5.97129"
                           yFract="0.67318215"
                           z3="10.52875"
                           zFract="0.39529522"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.77772"
                           xFract="0.40973038"
                           y3="7.93464"
                           yFract="0.89452329"
                           z3="4.06626"
                           zFract="0.15266515"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.71485"
                           xFract="0.43053957"
                           y3="5.72453"
                           yFract="0.6453633"
                           z3="4.25436"
                           zFract="0.15972724"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.30864"
                           xFract="0.1766758"
                           y3="7.79257"
                           yFract="0.87850682"
                           z3="4.12016"
                           zFract="0.15468879"/>
                     <atom elementType="Cu"
                           id="a55"
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                           z3="26.41573"
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               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20367"
                           xFract="0.01898859"
                           y3="0.0159"
                           yFract="0.00179251"
                           z3="26.55857"
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                     <atom elementType="Cu"
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                           x3="3.59005"
                           xFract="0.3178063"
                           y3="0.58011"
                           yFract="0.06539955"
                           z3="14.62642"
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                           x3="5.01928"
                           xFract="0.33801764"
                           y3="2.69705"
                           yFract="0.30405589"
                           z3="14.59133"
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                     <atom elementType="Cu"
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                           x3="3.91655"
                           xFract="0.25685108"
                           y3="2.2270"
                           yFract="0.25106412"
                           z3="12.11984"
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                     <atom elementType="Cu"
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                           x3="7.79692"
                           xFract="0.26755981"
                           y3="8.75802"
                           yFract="0.98734825"
                           z3="12.56694"
                           zFract="0.47181777"/>
                     <atom elementType="Cu"
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                           x3="11.36223"
                           xFract="0.98498865"
                           y3="2.20578"
                           yFract="0.24867185"
                           z3="12.21079"
                           zFract="0.45844635"/>
                     <atom elementType="Cu"
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                           x3="5.12157"
                           xFract="0.00027899"
                           y3="8.86587"
                           yFract="0.99950688"
                           z3="12.58364"
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                     <atom elementType="Cu"
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                           x3="6.33285"
                           xFract="0.40967801"
                           y3="3.70093"
                           yFract="0.41722978"
                           z3="10.47928"
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                     <atom elementType="Cu"
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                           x3="5.26712"
                           xFract="0.43434822"
                           y3="1.41737"
                           yFract="0.15978929"
                           z3="10.2624"
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                     <atom elementType="Cu"
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                           x3="3.6478"
                           xFract="0.14407805"
                           y3="3.76216"
                           yFract="0.42413263"
                           z3="10.23319"
                           zFract="0.38419861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63992"
                           xFract="0.17300514"
                           y3="1.50328"
                           yFract="0.16947448"
                           z3="10.21826"
                           zFract="0.38363807"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.4395462"
                           y3="3.57043"
                           yFract="0.40251767"
                           z3="4.39779"
                           zFract="0.16511223"/>
                     <atom elementType="Cu"
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                           x3="5.27889"
                           xFract="0.43950401"
                           y3="1.34629"
                           yFract="0.15177598"
                           z3="4.30736"
                           zFract="0.16171709"/>
                     <atom elementType="Cu"
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                           xFract="0.17881257"
                           y3="3.60408"
                           yFract="0.40631125"
                           z3="4.16587"
                           zFract="0.15640494"/>
                     <atom elementType="Cu"
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                           x3="2.5683"
                           xFract="0.18578384"
                           y3="1.15253"
                           yFract="0.12993216"
                           z3="4.15258"
                           zFract="0.15590598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41901"
                           xFract="0.10802901"
                           y3="0.54131"
                           yFract="0.06102538"
                           z3="1.97988"
                           zFract="0.07433334"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73857"
                           xFract="0.11484985"
                           y3="2.70585"
                           yFract="0.30504797"
                           z3="2.25454"
                           zFract="0.08464527"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99229"
                           xFract="0.36042239"
                           y3="0.52078"
                           yFract="0.0587109"
                           z3="1.98591"
                           zFract="0.07455973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19112"
                           xFract="0.35452596"
                           y3="2.70182"
                           yFract="0.30459365"
                           z3="2.23286"
                           zFract="0.08383131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96302"
                           xFract="0.26052395"
                           y3="2.24233"
                           yFract="0.25279237"
                           z3="0.18804"
                           zFract="0.00705984"/>
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                           x3="2.66806"
                           xFract="0.24947766"
                           y3="0.19536"
                           yFract="0.0220242"
                           z3="26.63331"
                           zFract="0.99993069"/>
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                           id="a30"
                           x3="11.60447"
                           xFract="0.99834578"
                           y3="2.38839"
                           yFract="0.26925865"
                           z3="26.57429"
                           zFract="0.99771482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39203"
                           xFract="0.06995171"
                           y3="2.90214"
                           yFract="0.32717702"
                           z3="14.28378"
                           zFract="0.53627544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24403"
                           xFract="0.08346631"
                           y3="0.67399"
                           yFract="0.07598325"
                           z3="14.56359"
                           zFract="0.54678073"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61515"
                           xFract="0.00578917"
                           y3="4.42687"
                           yFract="0.49906969"
                           z3="26.50383"
                           zFract="0.99506944"/>
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                           xFract="0.33497002"
                           y3="4.9357"
                           yFract="0.55643339"
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                           z3="26.63201"
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                           zFract="0.98624464"/>
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                           y3="7.33286"
                           yFract="0.82668074"
                           z3="14.95462"
                           zFract="0.5614617"/>
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                           xFract="0.06801046"
                           y3="5.03094"
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                           z3="14.70943"
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                           zFract="0.99364501"/>
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                           xFract="0.82943509"
                           y3="0.52613"
                           yFract="0.05931404"
                           z3="15.02251"
                           zFract="0.56401059"/>
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                           xFract="0.81956673"
                           y3="2.92879"
                           yFract="0.33018144"
                           z3="14.61837"
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                           zFract="0.47243763"/>
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                           xFract="0.40847945"
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                           yFract="0.41827372"
                           z3="10.48237"
                           zFract="0.39355392"/>
                     <atom elementType="Cu"
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                           xFract="0.43509535"
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                           yFract="0.15985129"
                           z3="10.25525"
                           zFract="0.38502684"/>
                     <atom elementType="Cu"
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                           xFract="0.14376774"
                           y3="3.75994"
                           yFract="0.42388236"
                           z3="10.24209"
                           zFract="0.38453276"/>
                     <atom elementType="Cu"
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                           xFract="0.17271769"
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                           yFract="0.1699615"
                           z3="10.23304"
                           zFract="0.38419298"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
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                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.4397651"
                           y3="3.56478"
                           yFract="0.40188071"
                           z3="4.38464"
                           zFract="0.16461852"/>
                     <atom elementType="Cu"
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                           xFract="0.43928939"
                           y3="1.34743"
                           yFract="0.1519045"
                           z3="4.3021"
                           zFract="0.16151961"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.17993286"
                           y3="3.59271"
                           yFract="0.40502944"
                           z3="4.17327"
                           zFract="0.15668277"/>
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                           xFract="0.18526265"
                           y3="1.1549"
                           yFract="0.13019935"
                           z3="4.1494"
                           zFract="0.15578658"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.10698576"
                           y3="0.54778"
                           yFract="0.06175478"
                           z3="1.9802"
                           zFract="0.07434535"/>
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                           xFract="0.1156303"
                           y3="2.69533"
                           yFract="0.30386199"
                           z3="2.25772"
                           zFract="0.08476466"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.36134528"
                           y3="0.51092"
                           yFract="0.05759932"
                           z3="1.98746"
                           zFract="0.07461792"/>
                     <atom elementType="Cu"
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                           xFract="0.35647903"
                           y3="2.69627"
                           yFract="0.30396796"
                           z3="2.23626"
                           zFract="0.08395896"/>
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                           xFract="0.26097933"
                           y3="2.24861"
                           yFract="0.25350035"
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                           zFract="0.00684171"/>
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                           xFract="0.2493336"
                           y3="0.19026"
                           yFract="0.02144924"
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                           zFract="0.99972945"/>
                     <atom elementType="Cu"
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                           xFract="0.9985158"
                           y3="2.38236"
                           yFract="0.26857885"
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                           zFract="0.99782295"/>
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                           xFract="0.06947566"
                           y3="2.90073"
                           yFract="0.32701806"
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                           xFract="0.08251183"
                           y3="0.67336"
                           yFract="0.07591223"
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                           zFract="0.54686858"/>
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                           xFract="0.00574282"
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                           yFract="0.49899641"
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                           zFract="0.99495869"/>
                     <atom elementType="Cu"
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                           xFract="0.33476479"
                           y3="4.93411"
                           yFract="0.55625414"
                           z3="14.78765"
                           zFract="0.55519292"/>
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                           xFract="0.31763505"
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                           yFract="0.82761646"
                           z3="14.83066"
                           zFract="0.5568077"/>
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                           xFract="0.23248681"
                           y3="6.77644"
                           yFract="0.76395192"
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                           zFract="0.48204974"/>
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                           xFract="0.23821408"
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                           zFract="0.47163343"/>
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                           xFract="0.99673151"
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                           zFract="0.46481537"/>
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                           xFract="0.42528932"
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                           xFract="0.41422528"
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.21579"
                           xFract="0.01939852"
                           y3="0.02962"
                           yFract="0.00333925"
                           z3="26.56739"
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                           y3="0.59329"
                           yFract="0.06688542"
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                           y3="2.69078"
                           yFract="0.30334904"
                           z3="14.57506"
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                     <atom elementType="Cu"
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                           xFract="0.25296534"
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                           yFract="0.25380361"
                           z3="12.14593"
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                           x3="7.78939"
                           xFract="0.26617752"
                           y3="8.7695"
                           yFract="0.98864246"
                           z3="12.56109"
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                           xFract="0.98460312"
                           y3="2.19859"
                           yFract="0.24786127"
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                           xFract="0.99678518"
                           y3="0.0264"
                           yFract="0.00297624"
                           z3="12.5833"
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                           xFract="0.40722794"
                           y3="3.72032"
                           yFract="0.41941574"
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                           yFract="0.4236738"
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                           xFract="0.17236496"
                           y3="1.51145"
                           yFract="0.17039554"
                           z3="10.24902"
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                           zFract="0.16128796"/>
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                           yFract="0.40370479"
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                           x3="2.56054"
                           xFract="0.18470886"
                           y3="1.15816"
                           yFract="0.13056687"
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                           xFract="0.35847919"
                           y3="2.69153"
                           yFract="0.30343359"
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                           x3="3.97966"
                           xFract="0.26140506"
                           y3="2.25552"
                           yFract="0.25427936"
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                           xFract="0.24924466"
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                           xFract="0.99870034"
                           y3="2.37583"
                           yFract="0.26784268"
                           z3="26.58064"
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                           x3="2.38115"
                           xFract="0.06907492"
                           y3="2.89885"
                           yFract="0.32680611"
                           z3="14.28466"
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                           yFract="0.07587841"
                           z3="14.56831"
                           zFract="0.54695794"/>
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                           xFract="0.00571132"
                           y3="4.42619"
                           yFract="0.49899303"
                           z3="26.49842"
                           zFract="0.99486633"/>
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                           xFract="0.33447366"
                           y3="4.93323"
                           yFract="0.55615493"
                           z3="14.79327"
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                           xFract="0.31827777"
                           y3="7.33149"
                           yFract="0.82652629"
                           z3="14.83226"
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                           xFract="0.23407368"
                           y3="6.76476"
                           yFract="0.76263515"
                           z3="12.84197"
                           zFract="0.4821436"/>
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                           xFract="0.23860446"
                           y3="4.5621"
                           yFract="0.51431504"
                           z3="12.56521"
                           zFract="0.47175282"/>
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                           xFract="0.99484555"
                           y3="6.70875"
                           yFract="0.75632079"
                           z3="12.7381"
                           zFract="0.47824386"/>
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                           xFract="0.98968551"
                           y3="4.62371"
                           yFract="0.52126074"
                           z3="12.38773"
                           zFract="0.46508945"/>
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                           xFract="0.42466256"
                           y3="8.19886"
                           yFract="0.92431052"
                           z3="10.47392"
                           zFract="0.39323667"/>
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                           xFract="0.41416435"
                           y3="6.05598"
                           yFract="0.6827298"
                           z3="10.44226"
                           zFract="0.39204801"/>
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                           xFract="0.15062721"
                           y3="8.29085"
                           yFract="0.93468115"
                           z3="10.46732"
                           zFract="0.39298887"/>
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                           xFract="0.14459382"
                           y3="5.95966"
                           yFract="0.67187102"
                           z3="10.54436"
                           zFract="0.39588129"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.33333366"
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                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.41452809"
                           y3="7.91647"
                           yFract="0.89247487"
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                           zFract="0.15374042"/>
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                           xFract="0.4332218"
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                           yFract="0.64607354"
                           z3="4.26938"
                           zFract="0.16029116"/>
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                           xFract="0.1746045"
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                           yFract="0.87969507"
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                           zFract="0.15452622"/>
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                           xFract="0.17482757"
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                           yFract="0.64609045"
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                           zFract="0.15543817"/>
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                           y3="4.94418"
                           yFract="0.55738939"
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                           xFract="0.08987845"
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                           z3="2.02679"
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                           xFract="0.350396"
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                           xFract="0.24550429"
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                           yFract="0.51244136"
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                           zFract="0.99214399"/>
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                           xFract="0.00963357"
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                           yFract="0.76376816"
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                           yFract="0.06009868"
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                           xFract="0.89617027"
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                           xFract="0.61752744"
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                     <bond atomRefs2="a99 a127" order="S"/>
                     <bond atomRefs2="a100 a105" order="S"/>
                     <bond atomRefs2="a100 a101" order="S"/>
                     <bond atomRefs2="a100 a107" order="S"/>
                     <bond atomRefs2="a100 a106" order="S"/>
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                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a101 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s6;;s4s8;s4s8;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s17;s23;s22s23s24;s23s24s25;s20s21s22s25s26;s25s26s27;s1;;s2s3;s2s31;;s3;;s5s34s35;s4s8s34s36;;s38;s5;s40;s5s41;s8s10s37;s10s13s15s43;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s53s55s56s57;s52s53s54s57s58;;s33s60;s60s61;s35s36;s31s34s37;s29;;;s6s7s67;s7s66s68;s3s4s8s37s68s69;s4s9s69s70;s6s39;s6s7s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s76s77;s72s73s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s27s87;s20s58s86s87s88;s85s88s89;s84s85s86s89s90;s89s90s91;;s27s88s89s92;s3s34s66s67s68s70;s3s66s95;s58s89s92s94;s39s67;s38s98;s38s39;s6s39s67s68s72s74s98s100;s5s40s41s100s101;s34s68s70s74s95s101s102;s38;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s53s84s86s112s113s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s121s122;s93;s91s92s97s120s122;s60;s35s98s99s102;s34s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22113"
                           xFract="0.01953432"
                           y3="0.03646"
                           yFract="0.00411037"
                           z3="26.57143"
                           zFract="0.99760744"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.63563"
                           xFract="0.32110818"
                           y3="0.60048"
                           yFract="0.06769599"
                           z3="14.62783"
                           zFract="0.54919258"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00441"
                           xFract="0.33704948"
                           y3="2.68847"
                           yFract="0.30308861"
                           z3="14.56663"
                           zFract="0.54689486"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.87778"
                           xFract="0.25100391"
                           y3="2.26358"
                           yFract="0.25518802"
                           z3="12.16095"
                           zFract="0.45657513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.78441"
                           xFract="0.26530237"
                           y3="8.7764"
                           yFract="0.98942034"
                           z3="12.55721"
                           zFract="0.47145246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.35158"
                           xFract="0.98457625"
                           y3="2.19465"
                           yFract="0.24741709"
                           z3="12.19606"
                           zFract="0.45789332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.21509"
                           xFract="0.99497064"
                           y3="0.04179"
                           yFract="0.00471126"
                           z3="12.58321"
                           zFract="0.47242862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31202"
                           xFract="0.40593749"
                           y3="3.73121"
                           yFract="0.42064344"
                           z3="10.48778"
                           zFract="0.39375703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.28554"
                           xFract="0.43589972"
                           y3="1.42175"
                           yFract="0.16028307"
                           z3="10.24508"
                           zFract="0.38464501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63793"
                           xFract="0.14342331"
                           y3="3.75668"
                           yFract="0.42351484"
                           z3="10.26402"
                           zFract="0.3853561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63579"
                           xFract="0.17195311"
                           y3="1.51479"
                           yFract="0.17077208"
                           z3="10.26594"
                           zFract="0.38542819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.55868"
                           xFract="0.44001703"
                           y3="3.55385"
                           yFract="0.4006485"
                           z3="4.35391"
                           zFract="0.16346478"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.27185"
                           xFract="0.43860417"
                           y3="1.35006"
                           yFract="0.152201"
                           z3="4.28897"
                           zFract="0.16102665"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92767"
                           xFract="0.18229115"
                           y3="3.56899"
                           yFract="0.40235533"
                           z3="4.18967"
                           zFract="0.1572985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5570"
                           xFract="0.18413777"
                           y3="1.16216"
                           yFract="0.13101781"
                           z3="4.14364"
                           zFract="0.15557033"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39725"
                           xFract="0.10474278"
                           y3="0.56192"
                           yFract="0.06334888"
                           z3="1.98355"
                           zFract="0.07447112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74192"
                           xFract="0.11688037"
                           y3="2.67563"
                           yFract="0.30164108"
                           z3="2.26107"
                           zFract="0.08489044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00438"
                           xFract="0.36323181"
                           y3="0.49188"
                           yFract="0.05545281"
                           z3="1.99321"
                           zFract="0.0748338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24413"
                           xFract="0.36050302"
                           y3="2.6876"
                           yFract="0.30299053"
                           z3="2.24207"
                           zFract="0.08417709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98803"
                           xFract="0.26180568"
                           y3="2.26291"
                           yFract="0.25511248"
                           z3="0.16875"
                           zFract="0.00633561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6553"
                           xFract="0.24921775"
                           y3="0.17787"
                           yFract="0.02005244"
                           z3="26.61533"
                           zFract="0.99925564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.59894"
                           xFract="0.99890562"
                           y3="2.36888"
                           yFract="0.26705917"
                           z3="26.58467"
                           zFract="0.99810453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37645"
                           xFract="0.06874851"
                           y3="2.8965"
                           yFract="0.32654118"
                           z3="14.28498"
                           zFract="0.53632049"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21131"
                           xFract="0.08032701"
                           y3="0.67301"
                           yFract="0.07587277"
                           z3="14.57074"
                           zFract="0.54704917"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61411"
                           xFract="0.00569383"
                           y3="4.42676"
                           yFract="0.49905729"
                           z3="26.49642"
                           zFract="0.99479124"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27015"
                           xFract="0.33410514"
                           y3="4.93303"
                           yFract="0.55613238"
                           z3="14.79877"
                           zFract="0.55561041"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.49437"
                           xFract="0.31899458"
                           y3="7.32151"
                           yFract="0.82540118"
                           z3="14.83385"
                           zFract="0.55692747"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.31279"
                           xFract="0.23570451"
                           y3="6.75256"
                           yFract="0.76125977"
                           z3="12.84345"
                           zFract="0.48219916"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.07882"
                           xFract="0.23902748"
                           y3="4.55631"
                           yFract="0.5136623"
                           z3="12.56864"
                           zFract="0.4718816"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.04748"
                           xFract="0.99291625"
                           y3="6.71613"
                           yFract="0.75715278"
                           z3="12.73904"
                           zFract="0.47827916"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.80525"
                           xFract="0.9898326"
                           y3="4.61923"
                           yFract="0.52075568"
                           z3="12.3953"
                           zFract="0.46537366"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.0740"
                           xFract="0.4239832"
                           y3="8.19496"
                           yFract="0.92387085"
                           z3="10.4709"
                           zFract="0.39312328"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.4140568"
                           y3="6.05697"
                           yFract="0.68284141"
                           z3="10.45112"
                           zFract="0.39238065"/>
                     <atom elementType="Cu"
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                           xFract="0.15087625"
                           y3="8.29433"
                           yFract="0.93507348"
                           z3="10.4755"
                           zFract="0.39329599"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.92777"
                           xFract="0.14539498"
                           y3="5.95577"
                           yFract="0.67143248"
                           z3="10.54897"
                           zFract="0.39605437"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.83152"
                           xFract="0.41633078"
                           y3="7.91073"
                           yFract="0.89182777"
                           z3="4.10497"
                           zFract="0.15411849"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.75642"
                           xFract="0.4340807"
                           y3="5.73371"
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               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22588"
                           xFract="0.01962154"
                           y3="0.04314"
                           yFract="0.00486345"
                           z3="26.57515"
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                     <atom elementType="Cu"
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                           x3="3.65263"
                           xFract="0.3223525"
                           y3="0.60785"
                           yFract="0.06852686"
                           z3="14.62859"
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                     <atom elementType="Cu"
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                           x3="4.99863"
                           xFract="0.33658212"
                           y3="2.68675"
                           yFract="0.30289471"
                           z3="14.55808"
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                     <atom elementType="Cu"
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                           x3="3.86491"
                           xFract="0.24906307"
                           y3="2.27572"
                           yFract="0.25655664"
                           z3="12.17717"
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                     <atom elementType="Cu"
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                           x3="7.77871"
                           xFract="0.26431803"
                           y3="8.78399"
                           yFract="0.99027601"
                           z3="12.55287"
                           zFract="0.47128952"/>
                     <atom elementType="Cu"
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                           x3="11.35004"
                           xFract="0.98465249"
                           y3="2.19063"
                           yFract="0.24696389"
                           z3="12.19333"
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                     <atom elementType="Cu"
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                           x3="10.20504"
                           xFract="0.99314052"
                           y3="0.05685"
                           yFract="0.00640907"
                           z3="12.58318"
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                     <atom elementType="Cu"
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                           x3="6.30525"
                           xFract="0.40462772"
                           y3="3.74272"
                           yFract="0.42194104"
                           z3="10.4901"
                           zFract="0.39384413"/>
                     <atom elementType="Cu"
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                           x3="5.28768"
                           xFract="0.43592715"
                           y3="1.42497"
                           yFract="0.16064609"
                           z3="10.24235"
                           zFract="0.38454252"/>
                     <atom elementType="Cu"
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                           x3="3.63697"
                           xFract="0.14338314"
                           y3="3.75573"
                           yFract="0.42340774"
                           z3="10.27667"
                           zFract="0.38583104"/>
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                           x3="2.63269"
                           xFract="0.17149206"
                           y3="1.5176"
                           yFract="0.17108887"
                           z3="10.28353"
                           zFract="0.38608859"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
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                           zFract="0.23548614"/>
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="6.55602"
                           xFract="0.44004481"
                           y3="3.54875"
                           yFract="0.40007354"
                           z3="4.33688"
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                     <atom elementType="Cu"
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                           xFract="0.4381665"
                           y3="1.35126"
                           yFract="0.15233628"
                           z3="4.28134"
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                     <atom elementType="Cu"
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                           xFract="0.18349606"
                           y3="3.55695"
                           yFract="0.40099798"
                           z3="4.19836"
                           zFract="0.15762476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55379"
                           xFract="0.18356733"
                           y3="1.16672"
                           yFract="0.13153189"
                           z3="4.14118"
                           zFract="0.15547797"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38972"
                           xFract="0.10359048"
                           y3="0.56932"
                           yFract="0.06418313"
                           z3="1.98649"
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                           x3="2.74174"
                           xFract="0.11736954"
                           y3="2.66664"
                           yFract="0.30062758"
                           z3="2.26119"
                           zFract="0.08489494"/>
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                           x3="4.0088"
                           xFract="0.3641684"
                           y3="0.48292"
                           yFract="0.0544427"
                           z3="1.99718"
                           zFract="0.07498285"/>
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                           x3="5.26306"
                           xFract="0.36252764"
                           y3="2.68447"
                           yFract="0.30263767"
                           z3="2.24434"
                           zFract="0.08426232"/>
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                           id="a28"
                           x3="3.99637"
                           xFract="0.26218365"
                           y3="2.27065"
                           yFract="0.25598506"
                           z3="0.16134"
                           zFract="0.00605741"/>
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                           x3="2.6516"
                           xFract="0.24925559"
                           y3="0.17079"
                           yFract="0.01925426"
                           z3="26.60832"
                           zFract="0.99899245"/>
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                           id="a30"
                           x3="11.59707"
                           xFract="0.99913397"
                           y3="2.36159"
                           yFract="0.26623732"
                           z3="26.5892"
                           zFract="0.99827461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37223"
                           xFract="0.0684949"
                           y3="2.89369"
                           yFract="0.32622439"
                           z3="14.28524"
                           zFract="0.53633025"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19932"
                           xFract="0.07914907"
                           y3="0.67314"
                           yFract="0.07588743"
                           z3="14.57321"
                           zFract="0.5471419"/>
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                           x3="2.61472"
                           xFract="0.00569082"
                           y3="4.42787"
                           yFract="0.49918243"
                           z3="26.49487"
                           zFract="0.99473305"/>
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                           xFract="0.33366694"
                           y3="4.93346"
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                           z3="14.80412"
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                           y3="7.31138"
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                           z3="2.02183"
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                           z3="26.43698"
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                           yFract="0.7625754"
                           z3="26.25582"
                           zFract="0.98575807"/>
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                           xFract="0.07501024"
                           y3="7.30501"
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                           z3="14.97779"
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                           xFract="0.06980035"
                           y3="5.00246"
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                           zFract="0.5521582"/>
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                           y3="0.09733"
                           yFract="0.01097264"
                           z3="26.44298"
                           zFract="0.99278487"/>
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                           xFract="0.82919487"
                           y3="0.54236"
                           yFract="0.06114375"
                           z3="15.03546"
                           zFract="0.56449678"/>
                     <atom elementType="Cu"
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                           xFract="0.82129963"
                           y3="2.92169"
                           yFract="0.32938101"
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                           xFract="0.24716452"
                           y3="2.28756"
                           yFract="0.25789144"
                           z3="12.19445"
                           zFract="0.45783287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.77239"
                           xFract="0.2632399"
                           y3="8.79217"
                           yFract="0.9911982"
                           z3="12.54822"
                           zFract="0.47111494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3495"
                           xFract="0.98482524"
                           y3="2.18663"
                           yFract="0.24651294"
                           z3="12.19179"
                           zFract="0.457733"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.19471"
                           xFract="0.99131407"
                           y3="0.07136"
                           yFract="0.00804487"
                           z3="12.58321"
                           zFract="0.47242862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.29871"
                           xFract="0.40331391"
                           y3="3.7547"
                           yFract="0.42329162"
                           z3="10.49215"
                           zFract="0.3939211"/>
                     <atom elementType="Cu"
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                           x3="5.28763"
                           xFract="0.43569341"
                           y3="1.42903"
                           yFract="0.1611038"
                           z3="10.2413"
                           zFract="0.3845031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63716"
                           xFract="0.14342705"
                           y3="3.75528"
                           yFract="0.42335701"
                           z3="10.29016"
                           zFract="0.38633751"/>
                     <atom elementType="Cu"
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                           x3="2.62886"
                           xFract="0.1709913"
                           y3="1.51985"
                           yFract="0.17134252"
                           z3="10.30148"
                           zFract="0.38676252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.55288"
                           xFract="0.44000486"
                           y3="3.54402"
                           yFract="0.3995403"
                           z3="4.31911"
                           zFract="0.16215824"/>
                     <atom elementType="Cu"
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                           xFract="0.43768701"
                           y3="1.35218"
                           yFract="0.15244"
                           z3="4.27316"
                           zFract="0.16043307"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.18469883"
                           y3="3.5450"
                           yFract="0.39965078"
                           z3="4.20713"
                           zFract="0.15795402"/>
                     <atom elementType="Cu"
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                           xFract="0.18301283"
                           y3="1.17169"
                           yFract="0.13209219"
                           z3="4.13907"
                           zFract="0.15539875"/>
                     <atom elementType="Cu"
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                           xFract="0.10244989"
                           y3="0.57672"
                           yFract="0.06501738"
                           z3="1.99017"
                           zFract="0.07471967"/>
                     <atom elementType="Cu"
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                           xFract="0.11778118"
                           y3="2.65835"
                           yFract="0.29969299"
                           z3="2.26027"
                           zFract="0.0848604"/>
                     <atom elementType="Cu"
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                           xFract="0.36508406"
                           y3="0.47447"
                           yFract="0.05349007"
                           z3="2.00172"
                           zFract="0.0751533"/>
                     <atom elementType="Cu"
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                           xFract="0.36453018"
                           y3="2.68213"
                           yFract="0.30237387"
                           z3="2.24607"
                           zFract="0.08432727"/>
                     <atom elementType="Cu"
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                           xFract="0.26253975"
                           y3="2.27857"
                           yFract="0.25687794"
                           z3="0.15366"
                           zFract="0.00576907"/>
                     <atom elementType="Cu"
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                           xFract="0.2493612"
                           y3="0.16327"
                           yFract="0.01840648"
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                           zFract="0.99871838"/>
                     <atom elementType="Cu"
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                           xFract="0.99939106"
                           y3="2.35405"
                           yFract="0.26538728"
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                           zFract="0.99846045"/>
                     <atom elementType="Cu"
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                           xFract="0.06831002"
                           y3="2.89044"
                           yFract="0.325858"
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                           zFract="0.53633889"/>
                     <atom elementType="Cu"
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                           xFract="0.07794679"
                           y3="0.67339"
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                           z3="14.57571"
                           zFract="0.54723576"/>
                     <atom elementType="Cu"
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                           xFract="0.0057016"
                           y3="4.42948"
                           yFract="0.49936393"
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                           zFract="0.99469137"/>
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                           xFract="0.33316758"
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                           yFract="0.55629698"
                           z3="14.80926"
                           zFract="0.55600425"/>
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                           xFract="0.32060231"
                           y3="7.30125"
                           yFract="0.82311714"
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                           zFract="0.55704723"/>
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                           xFract="0.23898586"
                           y3="6.72736"
                           yFract="0.75841881"
                           z3="12.84336"
                           zFract="0.48219578"/>
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                           xFract="0.23993359"
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                           yFract="0.5122328"
                           z3="12.57621"
                           zFract="0.47216581"/>
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                           xFract="0.98903057"
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                           zFract="0.4783595"/>
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                           xFract="0.99017582"
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                           yFract="0.51953812"
                           z3="12.4109"
                           zFract="0.46595935"/>
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                           xFract="0.42250384"
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                           yFract="0.92296332"
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                           xFract="0.41370368"
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                           xFract="0.15155138"
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                           xFract="0.14720742"
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                           xFract="0.08333344"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           y3="0.08508"
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                           yFract="0.42467715"
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                           yFract="0.17153192"
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                           yFract="0.39833402"
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                           yFract="0.13268068"
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                           x3="1.3752"
                           xFract="0.10134762"
                           y3="0.58396"
                           yFract="0.06583359"
                           z3="1.99452"
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                           xFract="0.11812317"
                           y3="2.65088"
                           yFract="0.29885085"
                           z3="2.25833"
                           zFract="0.08478756"/>
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                           xFract="0.36596338"
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                           yFract="0.05260622"
                           z3="2.00672"
                           zFract="0.07534103"/>
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                           xFract="0.36648444"
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                           yFract="0.30219687"
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                           zFract="0.08436857"/>
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                           xFract="0.26287854"
                           y3="2.28652"
                           yFract="0.25777419"
                           z3="0.14582"
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                           xFract="0.24953603"
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                           yFract="0.01752376"
                           z3="26.59356"
                           zFract="0.9984383"/>
                     <atom elementType="Cu"
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                           xFract="0.9996806"
                           y3="2.34635"
                           yFract="0.26451921"
                           z3="26.59945"
                           zFract="0.99865944"/>
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                           x3="2.36514"
                           xFract="0.06819162"
                           y3="2.88679"
                           yFract="0.32544651"
                           z3="14.28571"
                           zFract="0.5363479"/>
                     <atom elementType="Cu"
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                           xFract="0.07674225"
                           y3="0.67368"
                           yFract="0.0759483"
                           z3="14.57826"
                           zFract="0.5473315"/>
                     <atom elementType="Cu"
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                           xFract="0.00572412"
                           y3="4.43154"
                           yFract="0.49959617"
                           z3="26.49307"
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                     <atom elementType="Cu"
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                           x3="6.25667"
                           xFract="0.33261826"
                           y3="4.93606"
                           yFract="0.55647397"
                           z3="14.81415"
                           zFract="0.55618784"/>
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                           xFract="0.32147045"
                           y3="7.29127"
                           yFract="0.82199203"
                           z3="14.83861"
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                           xFract="0.24058235"
                           y3="6.71473"
                           yFract="0.75699495"
                           z3="12.84185"
                           zFract="0.48213909"/>
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                           xFract="0.24039507"
                           y3="4.53695"
                           yFract="0.51147972"
                           z3="12.58035"
                           zFract="0.47232124"/>
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                           xFract="0.98713078"
                           y3="6.74008"
                           yFract="0.75985282"
                           z3="12.74234"
                           zFract="0.47840305"/>
                     <atom elementType="Cu"
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                           x3="12.80085"
                           xFract="0.9903562"
                           y3="4.60232"
                           yFract="0.51884931"
                           z3="12.41876"
                           zFract="0.46625445"/>
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                           xFract="0.42172118"
                           y3="8.18292"
                           yFract="0.92251351"
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                           zFract="0.3928019"/>
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                           xFract="0.41346176"
                           y3="6.05729"
                           yFract="0.68287749"
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                           xFract="0.15195949"
                           y3="8.29976"
                           yFract="0.93568563"
                           z3="10.50025"
                           zFract="0.39422521"/>
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                           xFract="0.1481826"
                           y3="5.94553"
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                           z3="10.5610"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.00000022"
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                           y3="7.89593"
                           yFract="0.89015927"
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                           xFract="0.43635674"
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                           yFract="0.64752446"
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                           zFract="0.16100976"/>
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                           xFract="0.1714906"
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                           xFract="0.09689253"
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                           xFract="0.09567249"
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                           yFract="0.80964739"
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                           xFract="0.35177861"
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                           xFract="0.34515439"
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                           xFract="0.50485984"
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                           xFract="0.89837125"
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                     <bond atomRefs2="a116 a117" order="S"/>
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                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23598"
                           xFract="0.0195992"
                           y3="0.06103"
                           yFract="0.00688031"
                           z3="26.58399"
                           zFract="0.998079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.7049"
                           xFract="0.32623651"
                           y3="0.62948"
                           yFract="0.07096535"
                           z3="14.63092"
                           zFract="0.54930859"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98033"
                           xFract="0.33487041"
                           y3="2.68542"
                           yFract="0.30274477"
                           z3="14.53265"
                           zFract="0.5456191"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82831"
                           xFract="0.24357038"
                           y3="2.30977"
                           yFract="0.26039531"
                           z3="12.23172"
                           zFract="0.45923215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.75824"
                           xFract="0.26085786"
                           y3="8.80992"
                           yFract="0.99319927"
                           z3="12.53859"
                           zFract="0.47075339"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.35136"
                           xFract="0.98542847"
                           y3="2.17915"
                           yFract="0.24566968"
                           z3="12.19239"
                           zFract="0.45775553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17356"
                           xFract="0.98775651"
                           y3="0.09784"
                           yFract="0.01103014"
                           z3="12.58344"
                           zFract="0.47243725"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28674"
                           xFract="0.40075183"
                           y3="3.77942"
                           yFract="0.42607846"
                           z3="10.49553"
                           zFract="0.394048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.28098"
                           xFract="0.43446243"
                           y3="1.43935"
                           yFract="0.16226724"
                           z3="10.24435"
                           zFract="0.38461761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.64088"
                           xFract="0.14375586"
                           y3="3.75589"
                           yFract="0.42342578"
                           z3="10.31874"
                           zFract="0.38741053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61939"
                           xFract="0.16990945"
                           y3="1.52264"
                           yFract="0.17165706"
                           z3="10.33743"
                           zFract="0.38811224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54538"
                           xFract="0.43972413"
                           y3="3.53601"
                           yFract="0.39863728"
                           z3="4.28267"
                           zFract="0.16079012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25356"
                           xFract="0.43666683"
                           y3="1.35275"
                           yFract="0.15250426"
                           z3="4.25574"
                           zFract="0.15977905"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94902"
                           xFract="0.18702153"
                           y3="3.52205"
                           yFract="0.39706348"
                           z3="4.22423"
                           zFract="0.15859603"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5468"
                           xFract="0.18201004"
                           y3="1.18224"
                           yFract="0.13328156"
                           z3="4.13612"
                           zFract="0.155288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36853"
                           xFract="0.10030691"
                           y3="0.59087"
                           yFract="0.0666126"
                           z3="1.99943"
                           zFract="0.07506733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73946"
                           xFract="0.11840733"
                           y3="2.64428"
                           yFract="0.29810679"
                           z3="2.25538"
                           zFract="0.08467681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02219"
                           xFract="0.36679585"
                           y3="0.4595"
                           yFract="0.05180241"
                           z3="2.01207"
                           zFract="0.07554189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32013"
                           xFract="0.36836672"
                           y3="2.67973"
                           yFract="0.3021033"
                           z3="2.24759"
                           zFract="0.08438434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02047"
                           xFract="0.26320123"
                           y3="2.29434"
                           yFract="0.25865579"
                           z3="0.13794"
                           zFract="0.00517887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64346"
                           xFract="0.24977932"
                           y3="0.1474"
                           yFract="0.01661736"
                           z3="26.58607"
                           zFract="0.99815709"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35025"
                           xFract="0.00000573"
                           y3="2.3386"
                           yFract="0.26364551"
                           z3="26.60503"
                           zFract="0.99886893"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36224"
                           xFract="0.06813509"
                           y3="2.88277"
                           yFract="0.32499331"
                           z3="14.2860"
                           zFract="0.53635879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1630"
                           xFract="0.07555683"
                           y3="0.67396"
                           yFract="0.07597987"
                           z3="14.58082"
                           zFract="0.54742762"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61894"
                           xFract="0.00575842"
                           y3="4.43398"
                           yFract="0.49987125"
                           z3="26.49276"
                           zFract="0.99465383"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25181"
                           xFract="0.33202821"
                           y3="4.93811"
                           yFract="0.55670508"
                           z3="14.81875"
                           zFract="0.55636055"/>
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                           xFract="0.32236593"
                           y3="7.28155"
                           yFract="0.82089623"
                           z3="14.84012"
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                           xFract="0.24211761"
                           y3="6.70232"
                           yFract="0.75559589"
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                           zFract="0.48204823"/>
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                           xFract="0.24085074"
                           y3="4.5302"
                           yFract="0.51071875"
                           z3="12.58468"
                           zFract="0.47248381"/>
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                           x3="13.98798"
                           xFract="0.98529149"
                           y3="6.74834"
                           yFract="0.76078402"
                           z3="12.74352"
                           zFract="0.47844735"/>
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                           x3="12.79891"
                           xFract="0.99052981"
                           y3="4.59588"
                           yFract="0.51812328"
                           z3="12.42656"
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                           xFract="0.42092241"
                           y3="8.17906"
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                           xFract="0.1524042"
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                     <atom elementType="Cu"
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                           xFract="0.14917815"
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                           yFract="0.66998382"
                           z3="10.56442"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                           yFract="0.83333332"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           xFract="0.42386538"
                           y3="7.89214"
                           yFract="0.88973199"
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                           xFract="0.43697212"
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                           yFract="0.64792805"
                           z3="4.29214"
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                           xFract="0.17076171"
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                           z3="4.10981"
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                           xFract="0.17260012"
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                           yFract="0.64821779"
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                           zFract="0.15529626"/>
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                           xFract="0.09718899"
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                           z3="2.05649"
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                           xFract="0.09701696"
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                           xFract="0.35199071"
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                           yFract="0.56269477"
                           z3="2.26739"
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                           xFract="0.3460336"
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                           yFract="0.81110845"
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                           xFract="0.25213198"
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                           xFract="0.25249344"
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                           xFract="0.01014594"
                           y3="6.74284"
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                           xFract="0.82311989"
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                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s6;;s4s8;s4s8;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s17;s23;s22s23s24;s23s24s25;s20s21s22s25s26;s25s26s27;s1;s1s29;s2s3s4;s2s31;s30;s3;s34;s5s34s35;s3s4s8s34s36;;s38;s5;s40;s5s40s41;s8s10s37;s10s13s15s43;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s54;s22s25s55;s54s55s56;s20s27s53s55s56s57;s52s54s57s58;s57s59;s33;s61;s34s35s36;s3s31s34s37s63;s29;;;s6s7s67;s7s66s68;s3s4s8s37s68s69;s2s4s9s69s70;s6s39;s6s7s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s26s27s87;s20s27s58s86s87s88;s85s88s89;s84s85s86s89s90;s89s90s91;;s27s28s88s89s92;s3s34s66s67s68s70;s2s3s66s95;s58s60s89s92s94;s39s67;s38s98;s38s39s98s99;s6s39s67s68s72s74s98s100;s5s36s40s41s100s101;s34s36s37s68s70s74s95s101s102;s38;s39s72s100s104;s40s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s121s122;s93;s91s92s97s120s122;;s35s98s99s102;s34s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23783"
                           xFract="0.01950361"
                           y3="0.06593"
                           yFract="0.00743272"
                           z3="26.58609"
                           zFract="0.99815784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.72184"
                           xFract="0.32752064"
                           y3="0.63604"
                           yFract="0.0717049"
                           z3="14.63156"
                           zFract="0.54933262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97428"
                           xFract="0.33422788"
                           y3="2.68634"
                           yFract="0.30284849"
                           z3="14.52455"
                           zFract="0.54531499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.81711"
                           xFract="0.24190814"
                           y3="2.31986"
                           yFract="0.26153282"
                           z3="12.2514"
                           zFract="0.45997102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.75061"
                           xFract="0.25958363"
                           y3="8.81931"
                           yFract="0.99425787"
                           z3="12.53388"
                           zFract="0.47057655"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.35367"
                           xFract="0.98583889"
                           y3="2.17587"
                           yFract="0.2452999"
                           z3="12.19458"
                           zFract="0.45783775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.16292"
                           xFract="0.9860627"
                           y3="0.10946"
                           yFract="0.01234013"
                           z3="12.58363"
                           zFract="0.47244439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28147"
                           xFract="0.39953777"
                           y3="3.79183"
                           yFract="0.42747752"
                           z3="10.49687"
                           zFract="0.39409831"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.27454"
                           xFract="0.43348814"
                           y3="1.44548"
                           yFract="0.16295831"
                           z3="10.24841"
                           zFract="0.38477004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.6443"
                           xFract="0.14403227"
                           y3="3.75691"
                           yFract="0.42354077"
                           z3="10.33339"
                           zFract="0.38796056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61395"
                           xFract="0.16934563"
                           y3="1.52322"
                           yFract="0.17172244"
                           z3="10.35492"
                           zFract="0.38876889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54111"
                           xFract="0.4394848"
                           y3="3.53286"
                           yFract="0.39828216"
                           z3="4.26461"
                           zFract="0.16011207"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.24799"
                           xFract="0.43615515"
                           y3="1.35218"
                           yFract="0.15244"
                           z3="4.24678"
                           zFract="0.15944265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95399"
                           xFract="0.18811103"
                           y3="3.51133"
                           yFract="0.39585494"
                           z3="4.23224"
                           zFract="0.15889676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54555"
                           xFract="0.18158869"
                           y3="1.18755"
                           yFract="0.13388019"
                           z3="4.13535"
                           zFract="0.15525909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36244"
                           xFract="0.09935044"
                           y3="0.59729"
                           yFract="0.06733637"
                           z3="2.00478"
                           zFract="0.07526819"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7386"
                           xFract="0.11864185"
                           y3="2.63863"
                           yFract="0.29746983"
                           z3="2.25147"
                           zFract="0.08453001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02646"
                           xFract="0.36757068"
                           y3="0.45315"
                           yFract="0.05108653"
                           z3="2.01765"
                           zFract="0.07575139"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33837"
                           xFract="0.37015599"
                           y3="2.67958"
                           yFract="0.30208639"
                           z3="2.24726"
                           zFract="0.08437195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02799"
                           xFract="0.26350985"
                           y3="2.30189"
                           yFract="0.25950695"
                           z3="0.13013"
                           zFract="0.00488565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64194"
                           xFract="0.25008975"
                           y3="0.13926"
                           yFract="0.01569968"
                           z3="26.57868"
                           zFract="0.99787964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34954"
                           xFract="0.00037101"
                           y3="2.33089"
                           yFract="0.26277631"
                           z3="26.6108"
                           zFract="0.99908556"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35974"
                           xFract="0.06813452"
                           y3="2.87845"
                           yFract="0.32450629"
                           z3="14.28638"
                           zFract="0.53637305"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15136"
                           xFract="0.07440968"
                           y3="0.67415"
                           yFract="0.07600129"
                           z3="14.58341"
                           zFract="0.54752485"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6210"
                           xFract="0.00580396"
                           y3="4.43674"
                           yFract="0.5001824"
                           z3="26.49282"
                           zFract="0.99465608"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2469"
                           xFract="0.33140904"
                           y3="4.94059"
                           yFract="0.55698467"
                           z3="14.82304"
                           zFract="0.55652161"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.50977"
                           xFract="0.3232782"
                           y3="7.27219"
                           yFract="0.81984102"
                           z3="14.84156"
                           zFract="0.55721693"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.35741"
                           xFract="0.24357205"
                           y3="6.69027"
                           yFract="0.75423742"
                           z3="12.83615"
                           zFract="0.48192509"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.08305"
                           xFract="0.2412916"
                           y3="4.52347"
                           yFract="0.50996003"
                           z3="12.5892"
                           zFract="0.47265351"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.97477"
                           xFract="0.98353672"
                           y3="6.75659"
                           yFract="0.7617141"
                           z3="12.74469"
                           zFract="0.47849128"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.7967"
                           xFract="0.99068945"
                           y3="4.58922"
                           yFract="0.51737246"
                           z3="12.43425"
                           zFract="0.46683601"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.02309"
                           xFract="0.42011585"
                           y3="8.17539"
                           yFract="0.9216646"
                           z3="10.45743"
                           zFract="0.39261756"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.72464"
                           xFract="0.41285667"
                           y3="6.05519"
                           yFract="0.68264074"
                           z3="10.50187"
                           zFract="0.39428603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.35737"
                           xFract="0.1528756"
                           y3="8.2992"
                           yFract="0.9356225"
                           z3="10.51612"
                           zFract="0.39482104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.96814"
                           xFract="0.15017799"
                           y3="5.94084"
                           yFract="0.66974932"
                           z3="10.56757"
                           zFract="0.3967527"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.91503"
                           xFract="0.42570558"
                           y3="7.88906"
                           yFract="0.88938477"
                           z3="4.15304"
                           zFract="0.15592325"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.80136"
                           xFract="0.4374999"
                           y3="5.75089"
                           yFract="0.64833503"
                           z3="4.29506"
                           zFract="0.1612553"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.27604"
                           xFract="0.1700827"
                           y3="7.85307"
                           yFract="0.88532738"
                           z3="4.10877"
                           zFract="0.15426116"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.0856"
                           xFract="0.17223695"
                           y3="5.75295"
                           yFract="0.64856727"
                           z3="4.13692"
                           zFract="0.15531803"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.85476"
                           xFract="0.09755031"
                           y3="4.94605"
                           yFract="0.55760021"
                           z3="2.04986"
                           zFract="0.07696069"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.14421"
                           xFract="0.09829116"
                           y3="7.1663"
                           yFract="0.80790336"
                           z3="2.01087"
                           zFract="0.07549684"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.48145"
                           xFract="0.35214536"
                           y3="4.97897"
                           yFract="0.5613115"
                           z3="2.25396"
                           zFract="0.08462349"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.70309"
                           xFract="0.34687902"
                           y3="7.18834"
                           yFract="0.81038807"
                           z3="1.98063"
                           zFract="0.07436149"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.43125"
                           xFract="0.25352074"
                           y3="6.64167"
                           yFract="0.74875842"
                           z3="0.00447"
                           zFract="0.00016782"/>
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                           id="a61"
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               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23889"
                           xFract="0.01936979"
                           y3="0.07014"
                           yFract="0.00790734"
                           z3="26.58775"
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                           id="a2"
                           x3="3.73815"
                           xFract="0.32877481"
                           y3="0.64204"
                           yFract="0.07238132"
                           z3="14.63207"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96844"
                           xFract="0.33356638"
                           y3="2.68796"
                           yFract="0.30303112"
                           z3="14.5168"
                           zFract="0.54502402"/>
                     <atom elementType="Cu"
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                           x3="3.80652"
                           xFract="0.24035055"
                           y3="2.32915"
                           yFract="0.26258015"
                           z3="12.27157"
                           zFract="0.46072829"/>
                     <atom elementType="Cu"
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                           x3="7.74274"
                           xFract="0.25827412"
                           y3="8.82891"
                           yFract="0.99534014"
                           z3="12.52943"
                           zFract="0.47040948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.35681"
                           xFract="0.98630667"
                           y3="2.17301"
                           yFract="0.24497747"
                           z3="12.19806"
                           zFract="0.45796841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.15234"
                           xFract="0.98444634"
                           y3="0.11981"
                           yFract="0.01350696"
                           z3="12.58387"
                           zFract="0.4724534"/>
                     <atom elementType="Cu"
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                           x3="6.27678"
                           xFract="0.39839162"
                           y3="3.80404"
                           yFract="0.42885404"
                           z3="10.4980"
                           zFract="0.39414073"/>
                     <atom elementType="Cu"
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                           x3="5.26623"
                           xFract="0.43230084"
                           y3="1.45215"
                           yFract="0.16371026"
                           z3="10.25407"
                           zFract="0.38498254"/>
                     <atom elementType="Cu"
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                           x3="3.64869"
                           xFract="0.14437801"
                           y3="3.75838"
                           yFract="0.42370649"
                           z3="10.34802"
                           zFract="0.38850983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60821"
                           xFract="0.16878071"
                           y3="1.5233"
                           yFract="0.17173146"
                           z3="10.37178"
                           zFract="0.38940188"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.53658"
                           xFract="0.439184"
                           y3="3.53035"
                           yFract="0.39799919"
                           z3="4.24705"
                           zFract="0.15945279"/>
                     <atom elementType="Cu"
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                           x3="5.24219"
                           xFract="0.43565765"
                           y3="1.35096"
                           yFract="0.15230246"
                           z3="4.23782"
                           zFract="0.15910626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95868"
                           xFract="0.18913599"
                           y3="3.50127"
                           yFract="0.39472082"
                           z3="4.23969"
                           zFract="0.15917647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54493"
                           xFract="0.1812356"
                           y3="1.19274"
                           yFract="0.1344653"
                           z3="4.13508"
                           zFract="0.15524895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35703"
                           xFract="0.09849531"
                           y3="0.60309"
                           yFract="0.06799024"
                           z3="2.01048"
                           zFract="0.07548219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73788"
                           xFract="0.11883367"
                           y3="2.63398"
                           yFract="0.2969456"
                           z3="2.24665"
                           zFract="0.08434905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.03053"
                           xFract="0.36828032"
                           y3="0.44761"
                           yFract="0.05046197"
                           z3="2.02337"
                           zFract="0.07596614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35582"
                           xFract="0.37183263"
                           y3="2.68006"
                           yFract="0.3021405"
                           z3="2.24612"
                           zFract="0.08432915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03517"
                           xFract="0.26380782"
                           y3="2.30904"
                           yFract="0.26031302"
                           z3="0.12247"
                           zFract="0.00459806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64108"
                           xFract="0.25046463"
                           y3="0.13112"
                           yFract="0.01478201"
                           z3="26.57149"
                           zFract="0.9976097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34934"
                           xFract="0.00077875"
                           y3="2.32331"
                           yFract="0.26192177"
                           z3="26.61669"
                           zFract="0.9993067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35761"
                           xFract="0.06818472"
                           y3="2.87387"
                           yFract="0.32398996"
                           z3="14.28692"
                           zFract="0.53639333"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1402"
                           xFract="0.07331615"
                           y3="0.67422"
                           yFract="0.07600918"
                           z3="14.58601"
                           zFract="0.54762247"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62331"
                           xFract="0.00585926"
                           y3="4.43976"
                           yFract="0.50052286"
                           z3="26.49321"
                           zFract="0.99467072"/>
                     <atom elementType="Cu"
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                           xFract="0.33077055"
                           y3="4.94343"
                           yFract="0.55730484"
                           z3="14.82697"
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                           y3="7.26326"
                           yFract="0.81883428"
                           z3="14.84292"
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                           y3="6.67872"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.04322"
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                     <atom elementType="Cu"
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                           y3="7.18251"
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                           z3="1.97309"
                           zFract="0.07407841"/>
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                           yFract="0.74940102"
                           z3="0.00425"
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                     <atom elementType="Cu"
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                           y3="4.49842"
                           yFract="0.50713599"
                           z3="26.47722"
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                           xFract="0.01050263"
                           y3="6.72586"
                           yFract="0.75824971"
                           z3="26.25318"
                           zFract="0.98565895"/>
                     <atom elementType="Cu"
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                           x3="4.94079"
                           xFract="0.07271442"
                           y3="7.26771"
                           yFract="0.81933596"
                           z3="14.99111"
                           zFract="0.56283169"/>
                     <atom elementType="Cu"
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                           x3="3.62794"
                           xFract="0.07380442"
                           y3="4.97445"
                           yFract="0.56080193"
                           z3="14.69867"
                           zFract="0.55185222"/>
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                           xFract="0.50819808"
                           y3="0.05318"
                           yFract="0.00599533"
                           z3="26.42801"
                           zFract="0.99222283"/>
                     <atom elementType="Cu"
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                           x3="8.82186"
                           xFract="0.82904256"
                           y3="0.57229"
                           yFract="0.06451795"
                           z3="15.0339"
                           zFract="0.56443822"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.12062"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.23917"
                           xFract="0.01920266"
                           y3="0.07359"
                           yFract="0.00829628"
                           z3="26.58899"
                           zFract="0.99826672"/>
                     <atom elementType="Cu"
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                           x3="3.75363"
                           xFract="0.32998347"
                           y3="0.64741"
                           yFract="0.07298672"
                           z3="14.63243"
                           zFract="0.54936528"/>
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                           id="a3"
                           x3="4.9629"
                           xFract="0.33289247"
                           y3="2.69032"
                           yFract="0.30329718"
                           z3="14.50947"
                           zFract="0.54474882"/>
                     <atom elementType="Cu"
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                           x3="3.79659"
                           xFract="0.23890925"
                           y3="2.33752"
                           yFract="0.26352375"
                           z3="12.29205"
                           zFract="0.4614972"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.73472"
                           xFract="0.25694208"
                           y3="8.83865"
                           yFract="0.99643819"
                           z3="12.52535"
                           zFract="0.4702563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36071"
                           xFract="0.98682047"
                           y3="2.17065"
                           yFract="0.24471142"
                           z3="12.2028"
                           zFract="0.45814637"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.14192"
                           xFract="0.98292282"
                           y3="0.12879"
                           yFract="0.01451933"
                           z3="12.58416"
                           zFract="0.47246429"/>
                     <atom elementType="Cu"
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                           x3="6.27271"
                           xFract="0.39732517"
                           y3="3.81591"
                           yFract="0.43019222"
                           z3="10.49895"
                           zFract="0.3941764"/>
                     <atom elementType="Cu"
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                           x3="5.25623"
                           xFract="0.43092317"
                           y3="1.45927"
                           yFract="0.16451295"
                           z3="10.26124"
                           zFract="0.38525173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.65397"
                           xFract="0.14478923"
                           y3="3.76023"
                           yFract="0.42391505"
                           z3="10.36246"
                           zFract="0.38905197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60226"
                           xFract="0.16822178"
                           y3="1.52291"
                           yFract="0.1716875"
                           z3="10.38786"
                           zFract="0.3900056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
                           x3="6.53184"
                           xFract="0.43882607"
                           y3="3.52849"
                           yFract="0.3977895"
                           z3="4.23024"
                           zFract="0.15882167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.23622"
                           xFract="0.4351847"
                           y3="1.34901"
                           yFract="0.15208262"
                           z3="4.22897"
                           zFract="0.15877399"/>
                     <atom elementType="Cu"
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                           x3="3.96301"
                           xFract="0.19008297"
                           y3="3.49197"
                           yFract="0.39367237"
                           z3="4.24647"
                           zFract="0.15943102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54495"
                           xFract="0.18095571"
                           y3="1.19774"
                           yFract="0.13502898"
                           z3="4.13533"
                           zFract="0.15525834"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35239"
                           xFract="0.0977582"
                           y3="0.60813"
                           yFract="0.06855843"
                           z3="2.01642"
                           zFract="0.07570521"/>
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                           id="a25"
                           x3="2.73742"
                           xFract="0.11899281"
                           y3="2.63036"
                           yFract="0.2965375"
                           z3="2.24099"
                           zFract="0.08413654"/>
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                           xFract="0.36891457"
                           y3="0.44294"
                           yFract="0.04993549"
                           z3="2.02915"
                           zFract="0.07618315"/>
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                           id="a27"
                           x3="5.37226"
                           xFract="0.37337909"
                           y3="2.6811"
                           yFract="0.30225775"
                           z3="2.24413"
                           zFract="0.08425443"/>
                     <atom elementType="Cu"
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                           xFract="0.26409702"
                           y3="2.31567"
                           yFract="0.26106046"
                           z3="0.11504"
                           zFract="0.0043191"/>
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                           xFract="0.2509004"
                           y3="0.12306"
                           yFract="0.01387335"
                           z3="26.56459"
                           zFract="0.99735064"/>
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                           xFract="0.00123339"
                           y3="2.31592"
                           yFract="0.26108864"
                           z3="26.62261"
                           zFract="0.99952896"/>
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                           x3="2.3558"
                           xFract="0.06827858"
                           y3="2.86907"
                           yFract="0.32344882"
                           z3="14.28767"
                           zFract="0.53642148"/>
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                           x3="1.12963"
                           xFract="0.07229038"
                           y3="0.67411"
                           yFract="0.07599678"
                           z3="14.5886"
                           zFract="0.54771971"/>
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                           id="a33"
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                           xFract="0.0059203"
                           y3="4.44299"
                           yFract="0.500887"
                           z3="26.4939"
                           zFract="0.99469663"/>
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                           xFract="0.33012128"
                           y3="4.9466"
                           yFract="0.55766222"
                           z3="14.83054"
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                           xFract="0.32511592"
                           y3="7.25483"
                           yFract="0.81788392"
                           z3="14.84415"
                           zFract="0.55731417"/>
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                           xFract="0.24617385"
                           y3="6.66779"
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                           z3="12.8273"
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                           xFract="0.24210126"
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                           yFract="0.50849108"
                           z3="12.59866"
                           zFract="0.47300868"/>
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                           x3="13.95146"
                           xFract="0.98035789"
                           y3="6.77261"
                           yFract="0.76352014"
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                           zFract="0.47857538"/>
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                           xFract="0.9909383"
                           y3="4.57566"
                           yFract="0.51584375"
                           z3="12.44906"
                           zFract="0.46739204"/>
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                           id="a40"
                           x3="9.00287"
                           xFract="0.41850868"
                           y3="8.16888"
                           yFract="0.92093069"
                           z3="10.45342"
                           zFract="0.39246701"/>
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                           xFract="0.41210563"
                           y3="6.05128"
                           yFract="0.68219994"
                           z3="10.5232"
                           zFract="0.39508685"/>
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                           xFract="0.15386177"
                           y3="8.29544"
                           yFract="0.93519861"
                           z3="10.53081"
                           zFract="0.39537257"/>
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                           xFract="0.15212608"
                           y3="5.9386"
                           yFract="0.66949679"
                           z3="10.57306"
                           zFract="0.39695881"/>
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                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.94851"
                           xFract="0.42918852"
                           y3="7.88526"
                           yFract="0.88895637"
                           z3="4.16909"
                           zFract="0.15652583"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.81334"
                           xFract="0.43826651"
                           y3="5.75804"
                           yFract="0.6491411"
                           z3="4.29853"
                           zFract="0.16138558"/>
                     <atom elementType="Cu"
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                           x3="6.27652"
                           xFract="0.16891877"
                           y3="7.87455"
                           yFract="0.88774896"
                           z3="4.1069"
                           zFract="0.15419095"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.08287"
                           xFract="0.17168519"
                           y3="5.75801"
                           yFract="0.64913771"
                           z3="4.13901"
                           zFract="0.1553965"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.8634"
                           xFract="0.09845586"
                           y3="4.94495"
                           yFract="0.5574762"
                           z3="2.03667"
                           zFract="0.07646548"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.15947"
                           xFract="0.10059386"
                           y3="7.15188"
                           yFract="0.8062777"
                           z3="2.00493"
                           zFract="0.07527382"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.46969"
                           xFract="0.35227507"
                           y3="4.9563"
                           yFract="0.55875576"
                           z3="2.22765"
                           zFract="0.0836357"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.71292"
                           xFract="0.34846331"
                           y3="7.17726"
                           yFract="0.80913895"
                           z3="1.96667"
                           zFract="0.07383737"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.46497"
                           xFract="0.25619174"
                           y3="6.65269"
                           yFract="0.75000078"
                           z3="0.00352"
                           zFract="0.00013216"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.17859"
                           xFract="0.25246492"
                           y3="4.49073"
                           yFract="0.50626904"
                           z3="26.48689"
                           zFract="0.99443344"/>
                     <atom elementType="Cu"
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                           x3="3.98791"
                           xFract="0.01073379"
                           y3="6.71684"
                           yFract="0.75723282"
                           z3="26.25457"
                           zFract="0.98571114"/>
                     <atom elementType="Cu"
                           id="a63"
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                           xFract="0.07240778"
                           y3="7.26035"
                           yFract="0.81850622"
                           z3="14.99152"
                           zFract="0.56284709"/>
                     <atom elementType="Cu"
                           id="a64"
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                           xFract="0.07470188"
                           y3="4.97022"
                           yFract="0.56032505"
                           z3="14.69662"
                           zFract="0.55177525"/>
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                           xFract="0.50933621"
                           y3="0.04352"
                           yFract="0.00490629"
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                           zFract="0.99218716"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.82534"
                           xFract="0.82901198"
                           y3="0.57886"
                           yFract="0.06525863"
                           z3="15.03146"
                           zFract="0.56434661"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.12492"
                           xFract="0.82512024"
                           y3="2.89884"
                           yFract="0.32680499"
                           z3="14.6664"
                           zFract="0.55064066"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.93138"
                           xFract="0.74424073"
                           y3="2.26641"
                           yFract="0.25550706"
                           z3="12.64134"
                           zFract="0.47461107"/>
                     <atom elementType="Cu"
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                           xFract="0.73370801"
                           y3="0.17044"
                           yFract="0.0192148"
                           z3="12.8070"
                           zFract="0.48083067"/>
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                           xFract="0.49002505"
                           y3="2.37776"
                           yFract="0.26806027"
                           z3="12.5397"
                           zFract="0.47079506"/>
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                           xFract="0.50349934"
                           y3="0.09606"
                           yFract="0.01082947"
                           z3="12.54632"
                           zFract="0.47104361"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.43484"
                           xFract="0.90090271"
                           y3="3.82327"
                           yFract="0.43102196"
                           z3="10.44942"
                           zFract="0.39231683"/>
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                           x3="10.02502"
                           xFract="0.89459285"
                           y3="1.49333"
                           yFract="0.16835275"
                           z3="10.34897"
                           zFract="0.3885455"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.9250"
                           xFract="0.66077175"
                           y3="3.73614"
                           yFract="0.42119923"
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                           zFract="0.39552349"/>
                     <atom elementType="Cu"
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                           x3="7.56268"
                           xFract="0.6514655"
                           y3="1.54163"
                           yFract="0.17379792"
                           z3="10.5233"
                           zFract="0.39509061"/>
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                           id="a76"
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                           xFract="0.58333343"
                           y3="0.73919"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a77"
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
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                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
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                           yFract="0.33333355"
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                     <atom elementType="Cu"
                           id="a80"
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a84"
                           x3="11.66437"
                           xFract="0.94363026"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
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                           z3="6.27221"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.43841614"
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                           yFract="0.39765647"
                           z3="4.21441"
                           zFract="0.15822734"/>
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                           xFract="0.43474565"
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                           yFract="0.15177936"
                           z3="4.22031"
                           zFract="0.15844886"/>
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                           xFract="0.19094549"
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                           yFract="0.39271862"
                           z3="4.25248"
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                           xFract="0.18075589"
                           y3="1.20248"
                           yFract="0.13556335"
                           z3="4.13609"
                           zFract="0.15528687"/>
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                           xFract="0.0971527"
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                           yFract="0.06902741"
                           z3="2.02249"
                           zFract="0.0759331"/>
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                           xFract="0.1191257"
                           y3="2.62776"
                           yFract="0.29624438"
                           z3="2.23456"
                           zFract="0.08389513"/>
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                           xFract="0.36947146"
                           y3="0.43914"
                           yFract="0.04950709"
                           z3="2.0349"
                           zFract="0.07639903"/>
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                           xFract="0.37478133"
                           y3="2.68262"
                           yFract="0.30242911"
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                           zFract="0.08414706"/>
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                           xFract="0.26437878"
                           y3="2.32167"
                           yFract="0.26173688"
                           z3="0.10789"
                           zFract="0.00405066"/>
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                           xFract="0.25139412"
                           y3="0.11515"
                           yFract="0.0129816"
                           z3="26.55806"
                           zFract="0.99710547"/>
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                           xFract="0.0017374"
                           y3="2.30878"
                           yFract="0.2602837"
                           z3="26.62851"
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                           xFract="0.06841171"
                           y3="2.86411"
                           yFract="0.32288965"
                           z3="14.28871"
                           zFract="0.53646053"/>
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                           xFract="0.07134046"
                           y3="0.67378"
                           yFract="0.07595958"
                           z3="14.59119"
                           zFract="0.54781695"/>
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                           xFract="0.00598753"
                           y3="4.44637"
                           yFract="0.50126805"
                           z3="26.49487"
                           zFract="0.99473305"/>
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                           xFract="0.32947199"
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                           yFract="0.5580489"
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                           xFract="0.32602191"
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                           xFract="0.24245769"
                           y3="4.50429"
                           yFract="0.50779775"
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                           xFract="0.97896724"
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                           yFract="0.76437806"
                           z3="12.74793"
                           zFract="0.47861293"/>
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                           yFract="0.51508842"
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                           zFract="0.46765748"/>
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                           xFract="0.41771973"
                           y3="8.16611"
                           yFract="0.92061841"
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                           yFract="0.68190795"
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                           xFract="0.15436103"
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                           yFract="0.93485815"
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                     <bond atomRefs2="a114 a119" order="S"/>
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                     <bond atomRefs2="a120 a125" order="S"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.2375"
                           xFract="0.01878709"
                           y3="0.07807"
                           yFract="0.00880134"
                           z3="26.59029"
                           zFract="0.99831553"/>
                     <atom elementType="Cu"
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                           x3="3.78156"
                           xFract="0.33223178"
                           y3="0.6559"
                           yFract="0.07394385"
                           z3="14.63264"
                           zFract="0.54937316"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95311"
                           xFract="0.33154658"
                           y3="2.69724"
                           yFract="0.30407731"
                           z3="14.49646"
                           zFract="0.54426037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.77877"
                           xFract="0.23639325"
                           y3="2.35129"
                           yFract="0.26507613"
                           z3="12.33337"
                           zFract="0.46304853"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.71852"
                           xFract="0.25425787"
                           y3="8.85821"
                           yFract="0.99864332"
                           z3="12.5187"
                           zFract="0.47000663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37038"
                           xFract="0.98793312"
                           y3="2.16766"
                           yFract="0.24437433"
                           z3="12.21607"
                           zFract="0.45864458"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12179"
                           xFract="0.98018974"
                           y3="0.14241"
                           yFract="0.0160548"
                           z3="12.58483"
                           zFract="0.47248944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26666"
                           xFract="0.39548424"
                           y3="3.83809"
                           yFract="0.43269271"
                           z3="10.50033"
                           zFract="0.39422821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.23206"
                           xFract="0.42770152"
                           y3="1.47456"
                           yFract="0.16623669"
                           z3="10.27966"
                           zFract="0.3859433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.6669"
                           xFract="0.14578782"
                           y3="3.76491"
                           yFract="0.42444266"
                           z3="10.39026"
                           zFract="0.3900957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59013"
                           xFract="0.16714685"
                           y3="1.52097"
                           yFract="0.17146879"
                           z3="10.41707"
                           zFract="0.39110227"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52198"
                           xFract="0.43795811"
                           y3="3.52681"
                           yFract="0.39760011"
                           z3="4.19974"
                           zFract="0.15767657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.22409"
                           xFract="0.43434595"
                           y3="1.34288"
                           yFract="0.15139155"
                           z3="4.21192"
                           zFract="0.15813386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97047"
                           xFract="0.19171489"
                           y3="3.47594"
                           yFract="0.3918652"
                           z3="4.25764"
                           zFract="0.15985039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5470"
                           xFract="0.18063784"
                           y3="1.20693"
                           yFract="0.13606503"
                           z3="4.13735"
                           zFract="0.15533417"/>
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                           id="a24"
                           x3="1.34566"
                           xFract="0.09668626"
                           y3="0.61549"
                           yFract="0.06938817"
                           z3="2.02862"
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                           x3="2.73753"
                           xFract="0.1192386"
                           y3="2.62619"
                           yFract="0.29606739"
                           z3="2.22743"
                           zFract="0.08362744"/>
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                           id="a26"
                           x3="4.04101"
                           xFract="0.36994555"
                           y3="0.43622"
                           yFract="0.0491779"
                           z3="2.04058"
                           zFract="0.07661228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40139"
                           xFract="0.37602978"
                           y3="2.68453"
                           yFract="0.30264443"
                           z3="2.23753"
                           zFract="0.08400664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05419"
                           xFract="0.26465467"
                           y3="2.32696"
                           yFract="0.26233325"
                           z3="0.10104"
                           zFract="0.00379348"/>
                     <atom elementType="Cu"
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                           x3="2.64252"
                           xFract="0.25193945"
                           y3="0.10745"
                           yFract="0.01211353"
                           z3="26.55194"
                           zFract="0.9968757"/>
                     <atom elementType="Cu"
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                           x3="1.3525"
                           xFract="0.00229186"
                           y3="2.30194"
                           yFract="0.25951259"
                           z3="26.63433"
                           zFract="0.99996898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35305"
                           xFract="0.06857546"
                           y3="2.85904"
                           yFract="0.32231807"
                           z3="14.29012"
                           zFract="0.53651347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.11052"
                           xFract="0.07047704"
                           y3="0.67318"
                           yFract="0.07589194"
                           z3="14.59376"
                           zFract="0.54791344"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63118"
                           xFract="0.00605888"
                           y3="4.44985"
                           yFract="0.50166038"
                           z3="26.49607"
                           zFract="0.9947781"/>
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                           id="a34"
                           x3="6.22803"
                           xFract="0.32882829"
                           y3="4.95369"
                           yFract="0.55846152"
                           z3="14.83652"
                           zFract="0.55702771"/>
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                           id="a35"
                           x3="7.52818"
                           xFract="0.32691041"
                           y3="7.23964"
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                           z3="14.84621"
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                           xFract="0.24829224"
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                           yFract="0.74949121"
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                           xFract="0.97772366"
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                           xFract="0.41694718"
                           y3="8.16369"
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                           z3="10.5439"
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                           y3="5.93921"
                           yFract="0.66956556"
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                     <bond atomRefs2="a99 a100" order="S"/>
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                     <bond atomRefs2="a100 a127" order="S"/>
                     <bond atomRefs2="a100 a106" order="S"/>
                     <bond atomRefs2="a100 a101" order="S"/>
                     <bond atomRefs2="a100 a102" order="S"/>
                     <bond atomRefs2="a101 a107" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s6;;s4s8;s4s8;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s17s18s21s22;s23;s22s23s24;s21s23s25;s20s21s22s25s26;s25s27;s1;s1s29;s2s3s4;s2s31;s30;s3;s34;s5s34s35;s3s4s8s34s36;;s38;s5;s8s40;s5s40s41;s8s10s37;s10s13s15s43;s42s43s44;s8s15s41s44s45;s40s41s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s53;s20s22s48s49s50s54;s22s25s55;s54s55s56;s20s27s53s55s56s57;s52s54s57s58;s57s59;s33;s33s61;s34s35s36;s3s31s34s37s63;s29;;s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s2s4s9s69s70;s6s39;s6s7s68;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s84s85s89s90;s89s90s91;;s27s28s88s89s92;s3s34s66s67s68s70;s2s3s66s95;s58s60s89s92s94;s39s67;s38s98;s38s39s98s99;s39s67s68s72s74s98s100;s5s35s36s40s41s100s101;s34s36s37s41s68s70s74s101s102;s38;s39s72s104;s40s100s104s105;s40s41s72s74s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s97s119;s52s59s118s120;s84s91s117s119s120s121;s117s121s122;s93;s91s92s97s120s122;;s35s98s99s100s102;s34s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23562"
                           xFract="0.01854942"
                           y3="0.07903"
                           yFract="0.00890956"
                           z3="26.59041"
                           zFract="0.99832003"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.79379"
                           xFract="0.33325504"
                           y3="0.65893"
                           yFract="0.07428544"
                           z3="14.6325"
                           zFract="0.54936791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94899"
                           xFract="0.33088786"
                           y3="2.70179"
                           yFract="0.30459026"
                           z3="14.49092"
                           zFract="0.54405238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.77088"
                           xFract="0.23532474"
                           y3="2.35658"
                           yFract="0.26567251"
                           z3="12.35388"
                           zFract="0.46381857"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.71045"
                           xFract="0.25292377"
                           y3="8.8679"
                           yFract="0.99973573"
                           z3="12.51631"
                           zFract="0.4699169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37594"
                           xFract="0.98850752"
                           y3="2.1671"
                           yFract="0.2443112"
                           z3="12.22456"
                           zFract="0.45896333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.11224"
                           xFract="0.97899918"
                           y3="0.14699"
                           yFract="0.01657113"
                           z3="12.58521"
                           zFract="0.47250371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26473"
                           xFract="0.39472705"
                           y3="3.84818"
                           yFract="0.43383022"
                           z3="10.50081"
                           zFract="0.39424623"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.21832"
                           xFract="0.42590628"
                           y3="1.48261"
                           yFract="0.16714422"
                           z3="10.29068"
                           zFract="0.38635704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.67438"
                           xFract="0.14636648"
                           y3="3.7676"
                           yFract="0.42474592"
                           z3="10.40345"
                           zFract="0.39059091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.58414"
                           xFract="0.16664377"
                           y3="1.51952"
                           yFract="0.17130532"
                           z3="10.43001"
                           zFract="0.39158809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.51696"
                           xFract="0.43745841"
                           y3="3.52698"
                           yFract="0.39761927"
                           z3="4.18639"
                           zFract="0.15717535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21804"
                           xFract="0.4339909"
                           y3="1.3387"
                           yFract="0.15092031"
                           z3="4.20386"
                           zFract="0.15783125"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97353"
                           xFract="0.1923885"
                           y3="3.46929"
                           yFract="0.3911155"
                           z3="4.26189"
                           zFract="0.16000995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54905"
                           xFract="0.18060405"
                           y3="1.21108"
                           yFract="0.13653288"
                           z3="4.13908"
                           zFract="0.15539913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34364"
                           xFract="0.09636729"
                           y3="0.61765"
                           yFract="0.06963168"
                           z3="2.0347"
                           zFract="0.07639152"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73821"
                           xFract="0.11933712"
                           y3="2.62562"
                           yFract="0.29600313"
                           z3="2.21969"
                           zFract="0.08333685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04381"
                           xFract="0.37033504"
                           y3="0.43416"
                           yFract="0.04894567"
                           z3="2.04611"
                           zFract="0.0768199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41377"
                           xFract="0.3771139"
                           y3="2.68674"
                           yFract="0.30289358"
                           z3="2.23289"
                           zFract="0.08383244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05957"
                           xFract="0.26492628"
                           y3="2.33146"
                           yFract="0.26284057"
                           z3="0.09452"
                           zFract="0.00354869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64429"
                           xFract="0.25253277"
                           y3="0.09999"
                           yFract="0.01127252"
                           z3="26.54629"
                           zFract="0.99666358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35496"
                           xFract="0.00289956"
                           y3="2.29542"
                           yFract="0.25877755"
                           z3="0.00485"
                           zFract="0.00018209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35201"
                           xFract="0.06876309"
                           y3="2.85391"
                           yFract="0.32173974"
                           z3="14.29197"
                           zFract="0.53658293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10209"
                           xFract="0.0697036"
                           y3="0.6723"
                           yFract="0.07579273"
                           z3="14.5963"
                           zFract="0.5480088"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63397"
                           xFract="0.00613229"
                           y3="4.45338"
                           yFract="0.50205834"
                           z3="26.49749"
                           zFract="0.99483141"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22379"
                           xFract="0.32819787"
                           y3="4.95753"
                           yFract="0.55889443"
                           z3="14.83894"
                           zFract="0.55711857"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.53318"
                           xFract="0.32777737"
                           y3="7.23292"
                           yFract="0.81541386"
                           z3="14.84699"
                           zFract="0.5574208"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.38531"
                           xFract="0.24915049"
                           y3="6.63963"
                           yFract="0.74852844"
                           z3="12.80946"
                           zFract="0.48092303"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.08354"
                           xFract="0.24305867"
                           y3="4.49297"
                           yFract="0.50652157"
                           z3="12.6134"
                           zFract="0.47356208"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.92589"
                           xFract="0.97663597"
                           y3="6.79435"
                           yFract="0.76597103"
                           z3="12.74959"
                           zFract="0.47867525"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.78111"
                           xFract="0.99103371"
                           y3="4.55611"
                           yFract="0.51363975"
                           z3="12.4695"
                           zFract="0.46815945"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.97497"
                           xFract="0.41619283"
                           y3="8.16164"
                           yFract="0.92011447"
                           z3="10.44933"
                           zFract="0.39231345"/>
                     <atom elementType="Cu"
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                           xFract="0.4107604"
                           y3="6.04234"
                           yFract="0.68119207"
                           z3="10.55384"
                           zFract="0.39623721"/>
                     <atom elementType="Cu"
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                           xFract="0.15533999"
                           y3="8.28425"
                           yFract="0.93393709"
                           z3="10.54975"
                           zFract="0.39608366"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.01472"
                           xFract="0.15473474"
                           y3="5.94068"
                           yFract="0.66973129"
                           z3="10.57954"
                           zFract="0.3972021"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.99535"
                           xFract="0.43373289"
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               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23312"
                           xFract="0.01829914"
                           y3="0.07914"
                           yFract="0.00892196"
                           z3="26.59022"
                           zFract="0.9983129"/>
                     <atom elementType="Cu"
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                           x3="3.80475"
                           xFract="0.33420164"
                           y3="0.66112"
                           yFract="0.07453233"
                           z3="14.63221"
                           zFract="0.54935702"/>
                     <atom elementType="Cu"
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                           x3="4.94548"
                           xFract="0.33024811"
                           y3="2.70706"
                           yFract="0.30518439"
                           z3="14.48614"
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                     <atom elementType="Cu"
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                           x3="3.76367"
                           xFract="0.23438406"
                           y3="2.36078"
                           yFract="0.266146"
                           z3="12.3741"
                           zFract="0.46457772"/>
                     <atom elementType="Cu"
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                           x3="2.58124"
                           xFract="0.25160688"
                           y3="0.00721"
                           yFract="0.00081283"
                           z3="12.51462"
                           zFract="0.46985345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.38185"
                           xFract="0.98907946"
                           y3="2.16719"
                           yFract="0.24432135"
                           z3="12.23424"
                           zFract="0.45932676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.1031"
                           xFract="0.97793264"
                           y3="0.15008"
                           yFract="0.01691949"
                           z3="12.58561"
                           zFract="0.47251872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26354"
                           xFract="0.39408608"
                           y3="3.85749"
                           yFract="0.4348798"
                           z3="10.50117"
                           zFract="0.39425975"/>
                     <atom elementType="Cu"
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                           x3="5.20377"
                           xFract="0.42402294"
                           y3="1.49082"
                           yFract="0.16806978"
                           z3="10.30276"
                           zFract="0.38681057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.68246"
                           xFract="0.14699414"
                           y3="3.77046"
                           yFract="0.42506835"
                           z3="10.41608"
                           zFract="0.3910651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57828"
                           xFract="0.16616634"
                           y3="1.51784"
                           yFract="0.17111592"
                           z3="10.44177"
                           zFract="0.39202961"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.51194"
                           xFract="0.43692207"
                           y3="3.5278"
                           yFract="0.39771171"
                           z3="4.17447"
                           zFract="0.15672782"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21205"
                           xFract="0.43368228"
                           y3="1.3338"
                           yFract="0.1503679"
                           z3="4.19616"
                           zFract="0.15754216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97612"
                           xFract="0.19296323"
                           y3="3.46358"
                           yFract="0.39047178"
                           z3="4.26521"
                           zFract="0.1601346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55177"
                           xFract="0.18065203"
                           y3="1.21494"
                           yFract="0.13696805"
                           z3="4.14125"
                           zFract="0.1554806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34254"
                           xFract="0.09619901"
                           y3="0.61873"
                           yFract="0.06975344"
                           z3="2.04067"
                           zFract="0.07661566"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73935"
                           xFract="0.11942531"
                           y3="2.62603"
                           yFract="0.29604935"
                           z3="2.2114"
                           zFract="0.08302561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04623"
                           xFract="0.37064008"
                           y3="0.43294"
                           yFract="0.04880813"
                           z3="2.05146"
                           zFract="0.07702076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42454"
                           xFract="0.37802899"
                           y3="2.68916"
                           yFract="0.3031664"
                           z3="2.22738"
                           zFract="0.08362557"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06443"
                           xFract="0.26519503"
                           y3="2.33511"
                           yFract="0.26325206"
                           z3="0.08834"
                           zFract="0.00331667"/>
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                           id="a29"
                           x3="2.64667"
                           xFract="0.2531693"
                           y3="0.09282"
                           yFract="0.0104642"
                           z3="26.54111"
                           zFract="0.9964691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35819"
                           xFract="0.00356214"
                           y3="2.28926"
                           yFract="0.25808309"
                           z3="0.01034"
                           zFract="0.00038821"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35116"
                           xFract="0.06897153"
                           y3="2.84874"
                           yFract="0.32115689"
                           z3="14.29435"
                           zFract="0.53667228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.09444"
                           xFract="0.06902491"
                           y3="0.67109"
                           yFract="0.07565632"
                           z3="14.59882"
                           zFract="0.54810341"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63678"
                           xFract="0.00620653"
                           y3="4.45693"
                           yFract="0.50245855"
                           z3="26.4991"
                           zFract="0.99489186"/>
                     <atom elementType="Cu"
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                           x3="6.21983"
                           xFract="0.32758634"
                           y3="4.96152"
                           yFract="0.55934424"
                           z3="14.84098"
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                           y3="7.22678"
                           yFract="0.81472166"
                           z3="14.84757"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.12783"
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                           z3="1.99247"
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                     <atom elementType="Cu"
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                           yFract="0.55482238"
                           z3="2.17931"
                           zFract="0.08182081"/>
                     <atom elementType="Cu"
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                           y3="7.16204"
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                           z3="1.95358"
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                     <atom elementType="Cu"
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                           xFract="0.26074466"
                           y3="6.66952"
                           yFract="0.75189813"
                           z3="26.62992"
                           zFract="0.99980341"/>
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                           yFract="0.50305042"
                           z3="26.52853"
                           zFract="0.99599679"/>
                     <atom elementType="Cu"
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                           x3="3.97935"
                           xFract="0.01202596"
                           y3="6.67909"
                           yFract="0.75297702"
                           z3="26.26625"
                           zFract="0.98614965"/>
                     <atom elementType="Cu"
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                           x3="4.91024"
                           xFract="0.07171703"
                           y3="7.23249"
                           yFract="0.81536538"
                           z3="14.9860"
                           zFract="0.56263984"/>
                     <atom elementType="Cu"
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                           xFract="0.07819897"
                           y3="4.95834"
                           yFract="0.55898574"
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                           zFract="0.55144036"/>
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                           xFract="0.51379986"
                           y3="0.00559"
                           yFract="0.0006302"
                           z3="26.43004"
                           zFract="0.99229905"/>
                     <atom elementType="Cu"
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                           x3="8.83872"
                           xFract="0.82884709"
                           y3="0.60496"
                           yFract="0.06820105"
                           z3="15.01589"
                           zFract="0.56376204"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.14023"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.23003"
                           xFract="0.01803973"
                           y3="0.07839"
                           yFract="0.00883741"
                           z3="26.58978"
                           zFract="0.99829638"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.81437"
                           xFract="0.33506477"
                           y3="0.66247"
                           yFract="0.07468453"
                           z3="14.63178"
                           zFract="0.54934088"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94261"
                           xFract="0.32963194"
                           y3="2.71302"
                           yFract="0.30585629"
                           z3="14.48217"
                           zFract="0.54372386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75711"
                           xFract="0.23357054"
                           y3="2.36385"
                           yFract="0.2664921"
                           z3="12.39389"
                           zFract="0.46532072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.57337"
                           xFract="0.2503109"
                           y3="0.01657"
                           yFract="0.00186804"
                           z3="12.51368"
                           zFract="0.46981816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3880"
                           xFract="0.98963706"
                           y3="2.16795"
                           yFract="0.24440703"
                           z3="12.24509"
                           zFract="0.45973412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.09442"
                           xFract="0.97699331"
                           y3="0.15171"
                           yFract="0.01710325"
                           z3="12.58604"
                           zFract="0.47253487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26311"
                           xFract="0.39356779"
                           y3="3.86594"
                           yFract="0.43583242"
                           z3="10.50142"
                           zFract="0.39426914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.18859"
                           xFract="0.42207077"
                           y3="1.49916"
                           yFract="0.16901"
                           z3="10.31578"
                           zFract="0.3872994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.69105"
                           xFract="0.14766539"
                           y3="3.77343"
                           yFract="0.42540317"
                           z3="10.42812"
                           zFract="0.39151713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57261"
                           xFract="0.16571761"
                           y3="1.51598"
                           yFract="0.17090623"
                           z3="10.4523"
                           zFract="0.39242496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.50698"
                           xFract="0.43635608"
                           y3="3.52925"
                           yFract="0.39787518"
                           z3="4.16405"
                           zFract="0.15633661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.20618"
                           xFract="0.43342371"
                           y3="1.32822"
                           yFract="0.14973883"
                           z3="4.18885"
                           zFract="0.15726771"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97822"
                           xFract="0.193436"
                           y3="3.45883"
                           yFract="0.38993628"
                           z3="4.26755"
                           zFract="0.16022245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55516"
                           xFract="0.18078065"
                           y3="1.21853"
                           yFract="0.13737277"
                           z3="4.14382"
                           zFract="0.15557709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34235"
                           xFract="0.09618328"
                           y3="0.61868"
                           yFract="0.0697478"
                           z3="2.04647"
                           zFract="0.07683341"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74097"
                           xFract="0.11950795"
                           y3="2.62737"
                           yFract="0.29620042"
                           z3="2.20265"
                           zFract="0.08269709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04825"
                           xFract="0.37086041"
                           y3="0.43253"
                           yFract="0.0487619"
                           z3="2.05659"
                           zFract="0.07721336"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4336"
                           xFract="0.3787698"
                           y3="2.69171"
                           yFract="0.30345388"
                           z3="2.22102"
                           zFract="0.08338678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06875"
                           xFract="0.26546235"
                           y3="2.33785"
                           yFract="0.26356095"
                           z3="0.0825"
                           zFract="0.00309741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64961"
                           xFract="0.25384302"
                           y3="0.08596"
                           yFract="0.00969083"
                           z3="26.53645"
                           zFract="0.99629414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.36219"
                           xFract="0.00428017"
                           y3="2.28345"
                           yFract="0.25742809"
                           z3="0.01562"
                           zFract="0.00058644"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35045"
                           xFract="0.0691925"
                           y3="2.84359"
                           yFract="0.3205763"
                           z3="14.29735"
                           zFract="0.53678491"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0876"
                           xFract="0.06844504"
                           y3="0.66953"
                           yFract="0.07548045"
                           z3="14.60129"
                           zFract="0.54819615"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63956"
                           xFract="0.00627954"
                           y3="4.46045"
                           yFract="0.50285538"
                           z3="26.50089"
                           zFract="0.99495906"/>
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                           x3="6.21618"
                           xFract="0.32699718"
                           y3="4.96565"
                           yFract="0.55980985"
                           z3="14.84264"
                           zFract="0.55725748"/>
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                           x3="7.54335"
                           xFract="0.3294298"
                           y3="7.22122"
                           yFract="0.81409484"
                           z3="14.84795"
                           zFract="0.55745684"/>
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                           id="a36"
                           x3="6.39032"
                           xFract="0.25044231"
                           y3="6.62539"
                           yFract="0.74692307"
                           z3="12.79543"
                           zFract="0.48039628"/>
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                           xFract="0.2434946"
                           y3="4.48321"
                           yFract="0.50542126"
                           z3="12.62319"
                           zFract="0.47392964"/>
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                           x3="13.91574"
                           xFract="0.97494998"
                           y3="6.80668"
                           yFract="0.76736107"
                           z3="12.75066"
                           zFract="0.47871542"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.77248"
                           xFract="0.99085065"
                           y3="4.54441"
                           yFract="0.51232074"
                           z3="12.4818"
                           zFract="0.46862124"/>
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                           id="a40"
                           x3="8.95847"
                           xFract="0.41475156"
                           y3="8.15863"
                           yFract="0.91977514"
                           z3="10.44797"
                           zFract="0.39226239"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.40975405"
                           y3="6.03468"
                           yFract="0.68032851"
                           z3="10.57247"
                           zFract="0.39693666"/>
                     <atom elementType="Cu"
                           id="a42"
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                           xFract="0.15625533"
                           y3="8.27345"
                           yFract="0.93271954"
                           z3="10.55995"
                           zFract="0.39646661"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.0324"
                           xFract="0.15615762"
                           y3="5.94606"
                           yFract="0.67033781"
                           z3="10.58287"
                           zFract="0.39732712"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.02351"
                           xFract="0.4362342"
                           y3="7.89017"
                           yFract="0.8895099"
                           z3="4.19671"
                           zFract="0.15756281"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.82435"
                           xFract="0.43839559"
                           y3="5.77482"
                           yFract="0.65103281"
                           z3="4.29184"
                           zFract="0.1611344"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.29284"
                           xFract="0.16747051"
                           y3="7.92851"
                           yFract="0.89383222"
                           z3="4.1034"
                           zFract="0.15405954"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.08488"
                           xFract="0.17155844"
                           y3="5.76374"
                           yFract="0.64978369"
                           z3="4.14737"
                           zFract="0.15571037"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.8910"
                           xFract="0.10158456"
                           y3="4.93725"
                           yFract="0.55660813"
                           z3="2.00755"
                           zFract="0.07537219"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.18548"
                           xFract="0.10476007"
                           y3="7.12302"
                           yFract="0.80302412"
                           z3="1.9893"
                           zFract="0.074687"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.4390"
                           xFract="0.35158926"
                           y3="4.91531"
                           yFract="0.55413469"
                           z3="2.16828"
                           zFract="0.08140669"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.73729"
                           xFract="0.35183865"
                           y3="7.15959"
                           yFract="0.80714689"
                           z3="1.95358"
                           zFract="0.07334592"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.53264"
                           xFract="0.26167907"
                           y3="6.67255"
                           yFract="0.75223972"
                           z3="26.62619"
                           zFract="0.99966337"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.16709"
                           xFract="0.25330376"
                           y3="4.45593"
                           yFract="0.50234581"
                           z3="26.53934"
                           zFract="0.99640264"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.97802"
                           xFract="0.01243273"
                           y3="6.66957"
                           yFract="0.75190377"
                           z3="26.27063"
                           zFract="0.9863141"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.90606"
                           xFract="0.07167137"
                           y3="7.22606"
                           yFract="0.81464049"
                           z3="14.98296"
                           zFract="0.56252571"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.67092"
                           xFract="0.07900571"
                           y3="4.95662"
                           yFract="0.55879184"
                           z3="14.68538"
                           zFract="0.55135325"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.39283"
                           xFract="0.5148663"
                           y3="8.86693"
                           yFract="0.99962638"
                           z3="26.43241"
                           zFract="0.99238803"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.84178"
                           xFract="0.82879186"
                           y3="0.61124"
                           yFract="0.06890904"
                           z3="15.01072"
                           zFract="0.56356794"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.14342"
                           xFract="0.82823869"
                           y3="2.87556"
                           yFract="0.32418048"
                           z3="14.68434"
                           zFract="0.55131421"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.92604"
                           xFract="0.74549441"
                           y3="2.23492"
                           yFract="0.25195699"
                           z3="12.64677"
                           zFract="0.47481494"/>
                     <atom elementType="Cu"
                           id="a69"
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                           xFract="0.73436148"
                           y3="0.14603"
                           yFract="0.01646291"
                           z3="12.83012"
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                     <atom elementType="Cu"
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                           xFract="0.48983223"
                           y3="2.3424"
                           yFract="0.2640739"
                           z3="12.54533"
                           zFract="0.47100644"/>
                     <atom elementType="Cu"
                           id="a71"
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                           xFract="0.50235945"
                           y3="0.07066"
                           yFract="0.00796596"
                           z3="12.59527"
                           zFract="0.4728814"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.45198"
                           xFract="0.90392784"
                           y3="3.79929"
                           yFract="0.42831854"
                           z3="10.42615"
                           zFract="0.39144317"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.08969"
                           xFract="0.89923431"
                           y3="1.5230"
                           yFract="0.17169764"
                           z3="10.36013"
                           zFract="0.38896449"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.93767"
                           xFract="0.66126131"
                           y3="3.7494"
                           yFract="0.42269412"
                           z3="10.49781"
                           zFract="0.3941336"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.59647"
                           xFract="0.65468333"
                           y3="1.54307"
                           yFract="0.17396026"
                           z3="10.51872"
                           zFract="0.39491865"/>
                     <atom elementType="Cu"
                           id="a76"
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                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           id="a82"
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a84"
                           x3="11.65544"
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                           xFract="0.00000011"
                           y3="2.21756"
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                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.43576675"
                           y3="3.53127"
                           yFract="0.39810291"
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                           zFract="0.15600397"/>
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                           xFract="0.43321474"
                           y3="1.32202"
                           yFract="0.14903987"
                           z3="4.18194"
                           zFract="0.15700828"/>
                     <atom elementType="Cu"
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                           xFract="0.19380837"
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                           yFract="0.38950788"
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                           zFract="0.16027314"/>
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                           xFract="0.18098527"
                           y3="1.22188"
                           yFract="0.13775044"
                           z3="4.14675"
                           zFract="0.15568709"/>
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                           xFract="0.09631758"
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                           yFract="0.0696159"
                           z3="2.05204"
                           zFract="0.07704254"/>
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                           xFract="0.11958476"
                           y3="2.62961"
                           yFract="0.29645295"
                           z3="2.1935"
                           zFract="0.08235356"/>
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                           xFract="0.3709973"
                           y3="0.43289"
                           yFract="0.04880249"
                           z3="2.06146"
                           zFract="0.0773962"/>
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                           xFract="0.37933401"
                           y3="2.69431"
                           yFract="0.303747"
                           z3="2.21384"
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                           xFract="0.26572814"
                           y3="2.33963"
                           yFract="0.26376162"
                           z3="0.07698"
                           zFract="0.00289017"/>
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                           xFract="0.254552"
                           y3="0.07941"
                           yFract="0.0089524"
                           z3="26.53231"
                           zFract="0.99613871"/>
                     <atom elementType="Cu"
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                           xFract="0.00505658"
                           y3="2.27799"
                           yFract="0.25681255"
                           z3="0.02066"
                           zFract="0.00077567"/>
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                           xFract="0.06942253"
                           y3="2.83847"
                           yFract="0.31999908"
                           z3="14.30108"
                           zFract="0.53692495"/>
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                           xFract="0.06796567"
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                           yFract="0.07526174"
                           z3="14.60373"
                           zFract="0.54828776"/>
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                           xFract="0.00634991"
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                           yFract="0.50324771"
                           z3="26.50283"
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                           xFract="0.32643542"
                           y3="4.9699"
                           yFract="0.56028898"
                           z3="14.84395"
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                           xFract="0.33020941"
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                           yFract="0.81353342"
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                           xFract="0.25086943"
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                           yFract="0.74628949"
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                           z3="12.62796"
                           zFract="0.47410873"/>
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                           xFract="0.9743548"
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                           yFract="0.76796759"
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                           xFract="0.99067506"
                           y3="4.53909"
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                           yFract="0.91966578"
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                           zFract="0.39225263"/>
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                           yFract="0.67985051"
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                           xFract="0.15667894"
                           y3="8.26713"
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                           xFract="0.15675734"
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.43731809"
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
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                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.22233"
                           xFract="0.017514"
                           y3="0.07438"
                           yFract="0.00838534"
                           z3="26.58827"
                           zFract="0.99823969"/>
                     <atom elementType="Cu"
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                           x3="3.82948"
                           xFract="0.33652591"
                           y3="0.66272"
                           yFract="0.07471271"
                           z3="14.63056"
                           zFract="0.54929507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.93896"
                           xFract="0.32849207"
                           y3="2.72692"
                           yFract="0.30742333"
                           z3="14.47696"
                           zFract="0.54352826"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74588"
                           xFract="0.23231968"
                           y3="2.36659"
                           yFract="0.266801"
                           z3="12.43171"
                           zFract="0.46674065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.55805"
                           xFract="0.24780167"
                           y3="0.03455"
                           yFract="0.00389504"
                           z3="12.51424"
                           zFract="0.46983918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40055"
                           xFract="0.99066506"
                           y3="2.17145"
                           yFract="0.24480161"
                           z3="12.27011"
                           zFract="0.46067348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.07865"
                           xFract="0.97550776"
                           y3="0.15075"
                           yFract="0.01699502"
                           z3="12.58695"
                           zFract="0.47256903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26452"
                           xFract="0.39291122"
                           y3="3.88003"
                           yFract="0.43742088"
                           z3="10.50168"
                           zFract="0.3942789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.15704"
                           xFract="0.41803896"
                           y3="1.51604"
                           yFract="0.170913"
                           z3="10.34426"
                           zFract="0.38836866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.70956"
                           xFract="0.14912985"
                           y3="3.77951"
                           yFract="0.42608861"
                           z3="10.45041"
                           zFract="0.392354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5620"
                           xFract="0.16490945"
                           y3="1.51194"
                           yFract="0.17045078"
                           z3="10.46965"
                           zFract="0.39307635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49738"
                           xFract="0.43516064"
                           y3="3.53383"
                           yFract="0.39839152"
                           z3="4.14789"
                           zFract="0.15572989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.19493"
                           xFract="0.43305644"
                           y3="1.31525"
                           yFract="0.14827664"
                           z3="4.17544"
                           zFract="0.15676424"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98096"
                           xFract="0.19407837"
                           y3="3.45218"
                           yFract="0.38918658"
                           z3="4.26925"
                           zFract="0.16028628"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56385"
                           xFract="0.18126212"
                           y3="1.22504"
                           yFract="0.13810668"
                           z3="4.14999"
                           zFract="0.15580874"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34462"
                           xFract="0.09660051"
                           y3="0.61521"
                           yFract="0.0693566"
                           z3="2.05735"
                           zFract="0.0772419"/>
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                           id="a25"
                           x3="2.7456"
                           xFract="0.11966067"
                           y3="2.63268"
                           yFract="0.29679905"
                           z3="2.18402"
                           zFract="0.08199764"/>
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                           id="a26"
                           x3="4.05105"
                           xFract="0.37105204"
                           y3="0.43398"
                           yFract="0.04892537"
                           z3="2.06605"
                           zFract="0.07756853"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44632"
                           xFract="0.3797197"
                           y3="2.69689"
                           yFract="0.30403786"
                           z3="2.20591"
                           zFract="0.08281949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07567"
                           xFract="0.26599254"
                           y3="2.34043"
                           yFract="0.26385181"
                           z3="0.07175"
                           zFract="0.00269381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65708"
                           xFract="0.25529216"
                           y3="0.07319"
                           yFract="0.00825118"
                           z3="26.52871"
                           zFract="0.99600355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37257"
                           xFract="0.0058911"
                           y3="2.27285"
                           yFract="0.25623308"
                           z3="0.02544"
                           zFract="0.00095513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34934"
                           xFract="0.06965627"
                           y3="2.83344"
                           yFract="0.31943202"
                           z3="14.30562"
                           zFract="0.53709541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07634"
                           xFract="0.06758695"
                           y3="0.66525"
                           yFract="0.07499794"
                           z3="14.60612"
                           zFract="0.54837749"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64493"
                           xFract="0.00641657"
                           y3="4.46732"
                           yFract="0.50362988"
                           z3="26.50491"
                           zFract="0.99510999"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20997"
                           xFract="0.32590611"
                           y3="4.97425"
                           yFract="0.56077938"
                           z3="14.84491"
                           zFract="0.55734271"/>
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                           id="a35"
                           x3="7.55357"
                           xFract="0.33095746"
                           y3="7.21182"
                           yFract="0.81303512"
                           z3="14.84802"
                           zFract="0.55745947"/>
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                           id="a36"
                           x3="6.39166"
                           xFract="0.25114866"
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                           yFract="0.74577203"
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                           xFract="0.24375783"
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                           yFract="0.50451599"
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                           yFract="0.76850985"
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                           xFract="0.99043925"
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                           zFract="0.46904587"/>
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                           xFract="0.4134046"
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                           yFract="0.93123142"
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                           xFract="0.15727707"
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                           yFract="0.67131298"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.43829335"
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                           yFract="0.6517532"
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                           yFract="0.55607263"
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                           xFract="0.35097225"
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                           xFract="0.26329747"
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                           xFract="0.01332787"
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                           xFract="0.08048978"
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                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;;s6;;s4s8;s4s8s9;s4s5s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s25;s20s21s22s26;s25s27;s1;s24s25;s2s3s4;s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;;s38;;s8s36s40;s40s41;s8s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s44s45;s40s41s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s53;s20s22s48s49s50s54;s25s55;s54s55s56;s20s27s55s56s57;s57s58;;s33s60;s33s60s61;s34s35;s3s31s34s37s63;;;s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s2s5s69s70;s6s39;s6s7s68s72;s8s41s68s72s73;s9s68s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s84s85s89s90;s89s90s91;s65;s27s28s88s89s92;s3s34s66s67s68s70;s2s3s66s69s95;s58s89s92s94;s39s67;s38s98;s38s39s98s99;s39s68s72s74s98s100;s35s36s40s41s100s101;s34s36s37s41s68s70s74s101s102;s38;s39s72s104;s40s104s105;s40s41s72s74s101s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s59s86s89s91s97s119;s59s118s120;s84s91s117s120s121;s117s121s122;s65s93;s92s97s120s122;s60s65;s35s98s99s100s102;s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21782"
                           xFract="0.01725462"
                           y3="0.07117"
                           yFract="0.00802345"
                           z3="26.58728"
                           zFract="0.99820252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.83493"
                           xFract="0.33711607"
                           y3="0.66169"
                           yFract="0.07459659"
                           z3="14.62982"
                           zFract="0.54926729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.93824"
                           xFract="0.32797872"
                           y3="2.73478"
                           yFract="0.30830944"
                           z3="14.47584"
                           zFract="0.54348621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74117"
                           xFract="0.23187899"
                           y3="2.36625"
                           yFract="0.26676267"
                           z3="12.4495"
                           zFract="0.46740856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.55061"
                           xFract="0.2465939"
                           y3="0.04309"
                           yFract="0.00485781"
                           z3="12.51579"
                           zFract="0.46989738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40676"
                           xFract="0.99111747"
                           y3="2.17418"
                           yFract="0.24510938"
                           z3="12.28419"
                           zFract="0.4612021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.07164"
                           xFract="0.97496258"
                           y3="0.14828"
                           yFract="0.01671656"
                           z3="12.58745"
                           zFract="0.47258781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26634"
                           xFract="0.39277663"
                           y3="3.88557"
                           yFract="0.43804544"
                           z3="10.5017"
                           zFract="0.39427965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.14094"
                           xFract="0.4159902"
                           y3="1.5245"
                           yFract="0.17186675"
                           z3="10.35954"
                           zFract="0.38894234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.71935"
                           xFract="0.14991601"
                           y3="3.78252"
                           yFract="0.42642795"
                           z3="10.46068"
                           zFract="0.39273958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5571"
                           xFract="0.16454942"
                           y3="1.50984"
                           yFract="0.17021403"
                           z3="10.47649"
                           zFract="0.39333316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49281"
                           xFract="0.43454254"
                           y3="3.53688"
                           yFract="0.39873536"
                           z3="4.14213"
                           zFract="0.15551364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18964"
                           xFract="0.43294863"
                           y3="1.3080"
                           yFract="0.1474593"
                           z3="4.16936"
                           zFract="0.15653597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9816"
                           xFract="0.19425021"
                           y3="3.45024"
                           yFract="0.38896787"
                           z3="4.26861"
                           zFract="0.16026225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56911"
                           xFract="0.181606"
                           y3="1.22805"
                           yFract="0.13844602"
                           z3="4.1535"
                           zFract="0.15594052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34703"
                           xFract="0.09702576"
                           y3="0.61184"
                           yFract="0.06897668"
                           z3="2.06236"
                           zFract="0.07742999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74858"
                           xFract="0.11973347"
                           y3="2.63655"
                           yFract="0.29723534"
                           z3="2.17427"
                           zFract="0.08163158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05181"
                           xFract="0.37102591"
                           y3="0.43576"
                           yFract="0.04912604"
                           z3="2.07031"
                           zFract="0.07772847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44989"
                           xFract="0.37992733"
                           y3="2.69939"
                           yFract="0.3043197"
                           z3="2.19729"
                           zFract="0.08249586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07824"
                           xFract="0.26625586"
                           y3="2.34021"
                           yFract="0.26382701"
                           z3="0.0668"
                           zFract="0.00250796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66155"
                           xFract="0.25606115"
                           y3="0.06729"
                           yFract="0.00758604"
                           z3="26.52564"
                           zFract="0.99588829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37893"
                           xFract="0.0067843"
                           y3="2.26802"
                           yFract="0.25568857"
                           z3="0.02994"
                           zFract="0.00112408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34889"
                           xFract="0.06989023"
                           y3="2.82851"
                           yFract="0.31887623"
                           z3="14.31107"
                           zFract="0.53730002"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07191"
                           xFract="0.06730945"
                           y3="0.6625"
                           yFract="0.07468791"
                           z3="14.60847"
                           zFract="0.54846572"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64747"
                           xFract="0.00647967"
                           y3="4.4706"
                           yFract="0.50399966"
                           z3="26.50713"
                           zFract="0.99519334"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20748"
                           xFract="0.32541273"
                           y3="4.97869"
                           yFract="0.56127993"
                           z3="14.84552"
                           zFract="0.55736561"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.55863"
                           xFract="0.33167019"
                           y3="7.20794"
                           yFract="0.8125977"
                           z3="14.84766"
                           zFract="0.55744595"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.39095"
                           xFract="0.25127832"
                           y3="6.61165"
                           yFract="0.74537407"
                           z3="12.77253"
                           zFract="0.47953652"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.07919"
                           xFract="0.24382503"
                           y3="4.47184"
                           yFract="0.50413945"
                           z3="12.63706"
                           zFract="0.47445038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.91084"
                           xFract="0.97366044"
                           y3="6.82107"
                           yFract="0.76898335"
                           z3="12.75078"
                           zFract="0.47871993"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.75674"
                           xFract="0.99014422"
                           y3="4.52968"
                           yFract="0.51066013"
                           z3="12.49842"
                           zFract="0.46924523"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.93704"
                           xFract="0.41276639"
                           y3="8.15673"
                           yFract="0.91956094"
                           z3="10.44803"
                           zFract="0.39226464"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.65691"
                           xFract="0.40815264"
                           y3="6.02133"
                           yFract="0.67882348"
                           z3="10.5966"
                           zFract="0.39784261"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.3774"
                           xFract="0.15744442"
                           y3="8.25284"
                           yFract="0.93039604"
                           z3="10.5713"
                           zFract="0.39689274"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.05652"
                           xFract="0.15771209"
                           y3="5.96026"
                           yFract="0.67193867"
                           z3="10.58667"
                           zFract="0.39746979"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.06043"
                           xFract="0.43916069"
                           y3="7.9022"
                           yFract="0.89086612"
                           z3="4.20428"
                           zFract="0.15784702"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.81842"
                           xFract="0.43727605"
                           y3="5.78441"
                           yFract="0.65211396"
                           z3="4.27745"
                           zFract="0.16059414"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.31215"
                           xFract="0.16774197"
                           y3="7.95714"
                           yFract="0.89705987"
                           z3="4.10221"
                           zFract="0.15401487"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.09301"
                           xFract="0.17238151"
                           y3="5.76322"
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               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.21294"
                           xFract="0.01700195"
                           y3="0.0672"
                           yFract="0.00757589"
                           z3="26.5862"
                           zFract="0.99816197"/>
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                           x3="3.83896"
                           xFract="0.33760761"
                           y3="0.65995"
                           yFract="0.07440043"
                           z3="14.62902"
                           zFract="0.54923725"/>
                     <atom elementType="Cu"
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                           x3="4.93829"
                           xFract="0.32751067"
                           y3="2.74317"
                           yFract="0.3092553"
                           z3="14.4758"
                           zFract="0.54348471"/>
                     <atom elementType="Cu"
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                           x3="3.73706"
                           xFract="0.23156115"
                           y3="2.36477"
                           yFract="0.26659582"
                           z3="12.46642"
                           zFract="0.46804381"/>
                     <atom elementType="Cu"
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                           x3="2.54332"
                           xFract="0.2454205"
                           y3="0.05128"
                           yFract="0.00578113"
                           z3="12.51819"
                           zFract="0.46998748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.41277"
                           xFract="0.99151541"
                           y3="2.17753"
                           yFract="0.24548704"
                           z3="12.29923"
                           zFract="0.46176677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.06526"
                           xFract="0.97454768"
                           y3="0.14459"
                           yFract="0.01630057"
                           z3="12.58797"
                           zFract="0.47260733"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26887"
                           xFract="0.39276999"
                           y3="3.89007"
                           yFract="0.43855276"
                           z3="10.50166"
                           zFract="0.39427815"/>
                     <atom elementType="Cu"
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                           x3="5.12477"
                           xFract="0.41393573"
                           y3="1.53294"
                           yFract="0.17281824"
                           z3="10.37542"
                           zFract="0.38953855"/>
                     <atom elementType="Cu"
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                           x3="3.72943"
                           xFract="0.15073386"
                           y3="3.78547"
                           yFract="0.42676052"
                           z3="10.47038"
                           zFract="0.39310376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55248"
                           xFract="0.16421561"
                           y3="1.50776"
                           yFract="0.16997954"
                           z3="10.48213"
                           zFract="0.39354491"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48843"
                           xFract="0.43391818"
                           y3="3.54037"
                           yFract="0.39912881"
                           z3="4.13788"
                           zFract="0.15535407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18461"
                           xFract="0.43288876"
                           y3="1.30035"
                           yFract="0.14659687"
                           z3="4.16369"
                           zFract="0.15632309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98175"
                           xFract="0.19432291"
                           y3="3.44921"
                           yFract="0.38885176"
                           z3="4.26699"
                           zFract="0.16020143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57493"
                           xFract="0.18201019"
                           y3="1.23096"
                           yFract="0.13877408"
                           z3="4.15722"
                           zFract="0.15608018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35023"
                           xFract="0.09758733"
                           y3="0.60742"
                           yFract="0.06847839"
                           z3="2.06703"
                           zFract="0.07760533"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75196"
                           xFract="0.11980305"
                           y3="2.64117"
                           yFract="0.29775618"
                           z3="2.16433"
                           zFract="0.08125839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05213"
                           xFract="0.37092074"
                           y3="0.43818"
                           yFract="0.04939887"
                           z3="2.07423"
                           zFract="0.07787565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45156"
                           xFract="0.37995679"
                           y3="2.70176"
                           yFract="0.30458688"
                           z3="2.18805"
                           zFract="0.08214895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08021"
                           xFract="0.26651865"
                           y3="2.33896"
                           yFract="0.26368609"
                           z3="0.06209"
                           zFract="0.00233113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66645"
                           xFract="0.25685408"
                           y3="0.06171"
                           yFract="0.00695697"
                           z3="26.52311"
                           zFract="0.9957933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38603"
                           xFract="0.00773397"
                           y3="2.26347"
                           yFract="0.25517562"
                           z3="0.03417"
                           zFract="0.00128289"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34849"
                           xFract="0.07012118"
                           y3="2.82372"
                           yFract="0.31833622"
                           z3="14.31754"
                           zFract="0.53754293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06829"
                           xFract="0.06713527"
                           y3="0.65932"
                           yFract="0.07432941"
                           z3="14.61078"
                           zFract="0.54855244"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64987"
                           xFract="0.00653643"
                           y3="4.47375"
                           yFract="0.50435478"
                           z3="26.50948"
                           zFract="0.99528157"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20544"
                           xFract="0.32495934"
                           y3="4.9832"
                           yFract="0.56178837"
                           z3="14.84579"
                           zFract="0.55737575"/>
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                           xFract="0.33234606"
                           y3="7.20461"
                           yFract="0.81222229"
                           z3="14.84703"
                           zFract="0.5574223"/>
                     <atom elementType="Cu"
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                           xFract="0.25125882"
                           y3="6.60919"
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                           z3="12.6413"
                           zFract="0.47460957"/>
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                           xFract="0.97355545"
                           y3="6.82463"
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                           zFract="0.47870378"/>
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                           xFract="0.98978881"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.92709"
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                           y3="7.10897"
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                           z3="1.9766"
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                     <atom elementType="Cu"
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                           y3="4.90259"
                           yFract="0.55270068"
                           z3="2.12812"
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                     <atom elementType="Cu"
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                           y3="7.15432"
                           yFract="0.80655277"
                           z3="1.96596"
                           zFract="0.07381072"/>
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                           xFract="0.26460667"
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                           yFract="0.75310554"
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                           x3="5.17071"
                           xFract="0.25480654"
                           y3="4.43554"
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                           z3="26.58251"
                           zFract="0.99802343"/>
                     <atom elementType="Cu"
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                           xFract="0.01431205"
                           y3="6.63261"
                           yFract="0.74773703"
                           z3="26.29366"
                           zFract="0.98717874"/>
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                           id="a63"
                           x3="4.89549"
                           xFract="0.07193587"
                           y3="7.20306"
                           yFract="0.81204755"
                           z3="14.96468"
                           zFract="0.56183939"/>
                     <atom elementType="Cu"
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                           x3="3.69792"
                           xFract="0.08176186"
                           y3="4.95449"
                           yFract="0.55855171"
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                           zFract="0.55100747"/>
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                           x3="10.41526"
                           xFract="0.51882955"
                           y3="8.83547"
                           yFract="0.99607969"
                           z3="26.44799"
                           zFract="0.99297297"/>
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                           x3="8.85217"
                           xFract="0.82849288"
                           y3="0.63454"
                           yFract="0.0715358"
                           z3="14.98572"
                           zFract="0.56262933"/>
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                           id="a67"
                           x3="10.15306"
                           xFract="0.83014941"
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                           zFract="0.99811917"/>
                     <atom elementType="Cu"
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                           x3="3.84158"
                           xFract="0.33799756"
                           y3="0.65757"
                           yFract="0.07413212"
                           z3="14.62821"
                           zFract="0.54920684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.93912"
                           xFract="0.32709172"
                           y3="2.75204"
                           yFract="0.31025527"
                           z3="14.4769"
                           zFract="0.543526"/>
                     <atom elementType="Cu"
                           id="a4"
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                           xFract="0.23136111"
                           y3="2.36217"
                           yFract="0.2663027"
                           z3="12.48239"
                           zFract="0.4686434"/>
                     <atom elementType="Cu"
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                           xFract="0.24428234"
                           y3="0.05907"
                           yFract="0.00665934"
                           z3="12.52145"
                           zFract="0.47010988"/>
                     <atom elementType="Cu"
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                           x3="11.4185"
                           xFract="0.99185219"
                           y3="2.18148"
                           yFract="0.24593235"
                           z3="12.31514"
                           zFract="0.4623641"/>
                     <atom elementType="Cu"
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                           xFract="0.97426385"
                           y3="0.13977"
                           yFract="0.01575718"
                           z3="12.58853"
                           zFract="0.47262835"/>
                     <atom elementType="Cu"
                           id="a8"
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                           xFract="0.39289354"
                           y3="3.89349"
                           yFract="0.43893831"
                           z3="10.50157"
                           zFract="0.39427477"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10864"
                           xFract="0.41188855"
                           y3="1.54132"
                           yFract="0.17376297"
                           z3="10.3918"
                           zFract="0.39015352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73975"
                           xFract="0.15158078"
                           y3="3.78832"
                           yFract="0.42708182"
                           z3="10.47952"
                           zFract="0.39344691"/>
                     <atom elementType="Cu"
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                           x3="2.54813"
                           xFract="0.16390533"
                           y3="1.50573"
                           yFract="0.16975068"
                           z3="10.48662"
                           zFract="0.39371348"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43329543"
                           y3="3.54423"
                           yFract="0.39956397"
                           z3="4.13507"
                           zFract="0.15524857"/>
                     <atom elementType="Cu"
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                           xFract="0.43287565"
                           y3="1.29239"
                           yFract="0.14569948"
                           z3="4.15842"
                           zFract="0.15612523"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.19430166"
                           y3="3.44905"
                           yFract="0.38883372"
                           z3="4.26439"
                           zFract="0.16010381"/>
                     <atom elementType="Cu"
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                           xFract="0.18246781"
                           y3="1.23384"
                           yFract="0.13909876"
                           z3="4.16109"
                           zFract="0.15622548"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.09827486"
                           y3="0.60203"
                           yFract="0.06787074"
                           z3="2.07135"
                           zFract="0.07776752"/>
                     <atom elementType="Cu"
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                           xFract="0.11986888"
                           y3="2.64648"
                           yFract="0.29835481"
                           z3="2.15425"
                           zFract="0.08087995"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.37073879"
                           y3="0.4412"
                           yFract="0.04973933"
                           z3="2.07776"
                           zFract="0.07800818"/>
                     <atom elementType="Cu"
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                           xFract="0.3798113"
                           y3="2.70396"
                           yFract="0.3048349"
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                           zFract="0.08178289"/>
                     <atom elementType="Cu"
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                           xFract="0.26678164"
                           y3="2.33665"
                           yFract="0.26342567"
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                           zFract="0.0021618"/>
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                           xFract="0.25767209"
                           y3="0.05643"
                           yFract="0.00636172"
                           z3="26.52112"
                           zFract="0.99571859"/>
                     <atom elementType="Cu"
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                           xFract="0.00873999"
                           y3="2.25915"
                           yFract="0.25468859"
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                           xFract="0.07034687"
                           y3="2.81911"
                           yFract="0.31781651"
                           z3="14.32511"
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                           xFract="0.06706415"
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                           yFract="0.07391905"
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                           zFract="0.54863767"/>
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                           xFract="0.00658756"
                           y3="4.47674"
                           yFract="0.50469186"
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                           zFract="0.9953743"/>
                     <atom elementType="Cu"
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                           xFract="0.3245483"
                           y3="4.98779"
                           yFract="0.56230583"
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                           zFract="0.55737387"/>
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                           xFract="0.33298327"
                           y3="7.20181"
                           yFract="0.81190663"
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                           xFract="0.25109253"
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                           yFract="0.74494117"
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                           xFract="0.24383186"
                           y3="4.46654"
                           yFract="0.50354195"
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                           xFract="0.97360708"
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                           yFract="0.76970711"
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                           xFract="0.98937361"
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                           yFract="0.91959589"
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                           xFract="0.40706865"
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                           zFract="0.39832956"/>
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                           xFract="0.15809011"
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                           xFract="0.15832778"
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                           xFract="0.35458063"
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                           xFract="0.25530072"
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                           x3="6.48036"
                           xFract="0.43267821"
                           y3="3.54839"
                           yFract="0.40003296"
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                           zFract="0.15519376"/>
                     <atom elementType="Cu"
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                           xFract="0.432907"
                           y3="1.28423"
                           yFract="0.14477956"
                           z3="4.15357"
                           zFract="0.15594314"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98066"
                           xFract="0.19418718"
                           y3="3.44973"
                           yFract="0.38891038"
                           z3="4.26084"
                           zFract="0.15997053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58812"
                           xFract="0.18297215"
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                           yFract="0.1394257"
                           z3="4.16507"
                           zFract="0.1563749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35879"
                           xFract="0.09908201"
                           y3="0.59573"
                           yFract="0.0671605"
                           z3="2.07529"
                           zFract="0.07791544"/>
                     <atom elementType="Cu"
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                           x3="2.75975"
                           xFract="0.1199289"
                           y3="2.65243"
                           yFract="0.29902559"
                           z3="2.1441"
                           zFract="0.08049887"/>
                     <atom elementType="Cu"
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                           x3="4.05144"
                           xFract="0.37048191"
                           y3="0.44477"
                           yFract="0.0501418"
                           z3="2.08087"
                           zFract="0.07812494"/>
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                           id="a27"
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                           xFract="0.37949394"
                           y3="2.70597"
                           yFract="0.3050615"
                           z3="2.16815"
                           zFract="0.08140181"/>
                     <atom elementType="Cu"
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                           x3="4.08232"
                           xFract="0.26704483"
                           y3="2.33328"
                           yFract="0.26304575"
                           z3="0.05323"
                           zFract="0.00199849"/>
                     <atom elementType="Cu"
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                           xFract="0.25850987"
                           y3="0.05144"
                           yFract="0.00579916"
                           z3="26.51967"
                           zFract="0.99566415"/>
                     <atom elementType="Cu"
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                           xFract="0.00979805"
                           y3="2.25505"
                           yFract="0.25422637"
                           z3="0.04174"
                           zFract="0.0015671"/>
                     <atom elementType="Cu"
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                           xFract="0.07056657"
                           y3="2.81471"
                           yFract="0.31732047"
                           z3="14.33389"
                           zFract="0.53815679"/>
                     <atom elementType="Cu"
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                           x3="1.06341"
                           xFract="0.06709455"
                           y3="0.65159"
                           yFract="0.07345796"
                           z3="14.61528"
                           zFract="0.54872139"/>
                     <atom elementType="Cu"
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                           x3="2.65421"
                           xFract="0.00663378"
                           y3="4.47954"
                           yFract="0.50500752"
                           z3="26.51456"
                           zFract="0.99547229"/>
                     <atom elementType="Cu"
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                           xFract="0.32418604"
                           y3="4.99245"
                           yFract="0.56283118"
                           z3="14.84535"
                           zFract="0.55735923"/>
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                           xFract="0.3335793"
                           y3="7.19955"
                           yFract="0.81165184"
                           z3="14.84488"
                           zFract="0.55734158"/>
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                           xFract="0.25077888"
                           y3="6.60752"
                           yFract="0.74490847"
                           z3="12.74893"
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                           xFract="0.24377205"
                           y3="4.46457"
                           yFract="0.50331986"
                           z3="12.64896"
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                           xFract="0.97380905"
                           y3="6.82964"
                           yFract="0.7699495"
                           z3="12.74868"
                           zFract="0.47864108"/>
                     <atom elementType="Cu"
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                           xFract="0.98890098"
                           y3="4.51874"
                           yFract="0.50942679"
                           z3="12.51316"
                           zFract="0.46979864"/>
                     <atom elementType="Cu"
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                           xFract="0.41099106"
                           y3="8.15762"
                           yFract="0.91966127"
                           z3="10.45062"
                           zFract="0.39236188"/>
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                           xFract="0.40653619"
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                           yFract="0.67717866"
                           z3="10.61499"
                           zFract="0.39853305"/>
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                           xFract="0.15836576"
                           y3="8.2278"
                           yFract="0.92757312"
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                           xFract="0.15850669"
                           y3="5.98148"
                           yFract="0.67433093"
                           z3="10.5892"
                           zFract="0.39756478"/>
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                           xFract="0.08333344"
                           y3="5.17431"
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                           zFract="0.31398164"/>
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.89280406"
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                           xFract="0.17379791"
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                           yFract="0.80101629"
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.1965"
                           xFract="0.01630271"
                           y3="0.05113"
                           yFract="0.00576422"
                           z3="26.58274"
                           zFract="0.99803207"/>
                     <atom elementType="Cu"
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                           x3="3.84262"
                           xFract="0.33846267"
                           y3="0.65112"
                           yFract="0.07340497"
                           z3="14.62669"
                           zFract="0.54914978"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94314"
                           xFract="0.32641715"
                           y3="2.77097"
                           yFract="0.31238937"
                           z3="14.48263"
                           zFract="0.54374113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72808"
                           xFract="0.23130896"
                           y3="2.35369"
                           yFract="0.2653467"
                           z3="12.51117"
                           zFract="0.46972392"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.5222"
                           xFract="0.2421167"
                           y3="0.07331"
                           yFract="0.00826471"
                           z3="12.53048"
                           zFract="0.4704489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.42874"
                           xFract="0.99231194"
                           y3="2.19106"
                           yFract="0.24701237"
                           z3="12.3493"
                           zFract="0.46364662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.05034"
                           xFract="0.97407745"
                           y3="0.12709"
                           yFract="0.01432768"
                           z3="12.58979"
                           zFract="0.47267566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28054"
                           xFract="0.3935176"
                           y3="3.89702"
                           yFract="0.43933627"
                           z3="10.50125"
                           zFract="0.39426275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.07684"
                           xFract="0.40785658"
                           y3="1.55777"
                           yFract="0.17561749"
                           z3="10.42573"
                           zFract="0.3914274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76092"
                           xFract="0.15334665"
                           y3="3.79366"
                           yFract="0.42768383"
                           z3="10.49623"
                           zFract="0.39407428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54018"
                           xFract="0.16333997"
                           y3="1.50199"
                           yFract="0.16932905"
                           z3="10.4923"
                           zFract="0.39392673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4767"
                           xFract="0.43207229"
                           y3="3.5528"
                           yFract="0.40053013"
                           z3="4.13342"
                           zFract="0.15518663"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17148"
                           xFract="0.43298054"
                           y3="1.27598"
                           yFract="0.14384948"
                           z3="4.14912"
                           zFract="0.15577607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97944"
                           xFract="0.19398408"
                           y3="3.45122"
                           yFract="0.38907836"
                           z3="4.25635"
                           zFract="0.15980195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59539"
                           xFract="0.1835134"
                           y3="1.23973"
                           yFract="0.13976278"
                           z3="4.16911"
                           zFract="0.15652658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36405"
                           xFract="0.09999578"
                           y3="0.58863"
                           yFract="0.06636007"
                           z3="2.07884"
                           zFract="0.07804873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76406"
                           xFract="0.11998105"
                           y3="2.65897"
                           yFract="0.29976289"
                           z3="2.13394"
                           zFract="0.08011742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05042"
                           xFract="0.37015178"
                           y3="0.44886"
                           yFract="0.05060289"
                           z3="2.08353"
                           zFract="0.07822481"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44533"
                           xFract="0.37901033"
                           y3="2.70776"
                           yFract="0.3052633"
                           z3="2.15771"
                           zFract="0.08100985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08245"
                           xFract="0.26730667"
                           y3="2.32886"
                           yFract="0.26254745"
                           z3="0.0490"
                           zFract="0.00183967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68354"
                           xFract="0.25936815"
                           y3="0.04671"
                           yFract="0.00526592"
                           z3="26.51878"
                           zFract="0.99563073"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.41137"
                           xFract="0.01090413"
                           y3="2.25112"
                           yFract="0.25378332"
                           z3="0.04509"
                           zFract="0.00169288"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34762"
                           xFract="0.07077805"
                           y3="2.81056"
                           yFract="0.31685261"
                           z3="14.34394"
                           zFract="0.53853411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06215"
                           xFract="0.06722914"
                           y3="0.64702"
                           yFract="0.07294275"
                           z3="14.61748"
                           zFract="0.54880399"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65611"
                           xFract="0.00667329"
                           y3="4.48213"
                           yFract="0.50529951"
                           z3="26.51729"
                           zFract="0.99557479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20239"
                           xFract="0.3238741"
                           y3="4.99717"
                           yFract="0.5633633"
                           z3="14.84464"
                           zFract="0.55733257"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.57799"
                           xFract="0.33413137"
                           y3="7.19781"
                           yFract="0.81145568"
                           z3="14.84333"
                           zFract="0.55728339"/>
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                           x3="6.37923"
                           xFract="0.25032234"
                           y3="6.60831"
                           yFract="0.74499753"
                           z3="12.74118"
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                           x3="5.07254"
                           xFract="0.24367125"
                           y3="4.46305"
                           yFract="0.5031485"
                           z3="12.65228"
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                           xFract="0.97415442"
                           y3="6.83103"
                           yFract="0.7701062"
                           z3="12.74739"
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                           xFract="0.98837302"
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                           yFract="0.50911"
                           z3="12.51774"
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                     <atom elementType="Cu"
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                           xFract="0.4104409"
                           y3="8.15846"
                           yFract="0.91975597"
                           z3="10.45207"
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                           xFract="0.40601643"
                           y3="6.00181"
                           yFract="0.67662287"
                           z3="10.61964"
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                     <atom elementType="Cu"
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                           xFract="0.15861037"
                           y3="8.21868"
                           yFract="0.92654496"
                           z3="10.57908"
                           zFract="0.39718483"/>
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                           xFract="0.15859875"
                           y3="5.98991"
                           yFract="0.6752813"
                           z3="10.58977"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
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                           z3="8.36295"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.44161137"
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                           yFract="0.89353911"
                           z3="4.20465"
                           zFract="0.15786091"/>
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                           xFract="0.43453923"
                           y3="5.79775"
                           yFract="0.65361786"
                           z3="4.24755"
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                           xFract="0.16946963"
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                           z3="4.10203"
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                           xFract="0.17437976"
                           y3="5.76009"
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                           xFract="0.10685778"
                           y3="4.9183"
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                           zFract="0.0738614"/>
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                           xFract="0.34898299"
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                           xFract="0.3555592"
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                           zFract="0.07457587"/>
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                           xFract="0.26608702"
                           y3="6.68175"
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                           xFract="0.25643308"
                           y3="4.4252"
                           yFract="0.49888142"
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                           xFract="0.01589863"
                           y3="6.6072"
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                     <bond atomRefs2="a100 a127" order="S"/>
                     <bond atomRefs2="a101 a107" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;;s6;;s4s8;s4s8s9;s4s5s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s25;s20s21s22s25s26;s25s27;s1;s24s25s28;s2s3s4;s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;;s6s38;;s8s36s40;s40s41;s8s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s44s45;s40s41s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s53;s20s22s48s49s50s53s54;s25s27s55;s54s55s56;s20s27s55s56s57;s53s54s57s58;;s33s60;s33s60s61;s34s35;s3s31s34s37s63;;;s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s2s5s69s70;s6s39;s6s7s68s72;s8s41s68s72s73;s9s68s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s84s85s89s90;s89s90s91;s65;s27s28s88s89s92;s3s34s66s67s68s70;s2s3s66s69s71s95;s58s89s92s94;s39s67;s38s98;s38s39s98s99;s39s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s101s102;s38;s39s72s104;s40s104s105;s40s41s72s74s101s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s59s86s89s91s97s119;s59s118s120;s84s91s117s120s121;s117s121s122;s65s93;s91s92s97s120s122;s60s65s124;s35s98s99s100s102;s35s67s95s98s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19057"
                           xFract="0.01609578"
                           y3="0.04453"
                           yFract="0.00502015"
                           z3="26.58164"
                           zFract="0.99799077"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84108"
                           xFract="0.33853328"
                           y3="0.6472"
                           yFract="0.07296304"
                           z3="14.62607"
                           zFract="0.5491265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94631"
                           xFract="0.3261686"
                           y3="2.78087"
                           yFract="0.31350546"
                           z3="14.48731"
                           zFract="0.54391684"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72618"
                           xFract="0.23145096"
                           y3="2.34788"
                           yFract="0.2646917"
                           z3="12.52392"
                           zFract="0.47020261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.51535"
                           xFract="0.24108829"
                           y3="0.07969"
                           yFract="0.00898397"
                           z3="12.53619"
                           zFract="0.47066328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43307"
                           xFract="0.99242185"
                           y3="2.19661"
                           yFract="0.24763805"
                           z3="12.36733"
                           zFract="0.46432354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04687"
                           xFract="0.97416875"
                           y3="0.11946"
                           yFract="0.0134675"
                           z3="12.59052"
                           zFract="0.47270307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28566"
                           xFract="0.39401297"
                           y3="3.8971"
                           yFract="0.43934529"
                           z3="10.5010"
                           zFract="0.39425337"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.06134"
                           xFract="0.40589289"
                           y3="1.56576"
                           yFract="0.17651825"
                           z3="10.44314"
                           zFract="0.39208105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77168"
                           xFract="0.15425964"
                           y3="3.7961"
                           yFract="0.42795891"
                           z3="10.50383"
                           zFract="0.39435962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53652"
                           xFract="0.16307564"
                           y3="1.50034"
                           yFract="0.16914303"
                           z3="10.49361"
                           zFract="0.39397591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47331"
                           xFract="0.43148259"
                           y3="3.55739"
                           yFract="0.40104759"
                           z3="4.13437"
                           zFract="0.15522229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16789"
                           xFract="0.43309338"
                           y3="1.26776"
                           yFract="0.14292279"
                           z3="4.14508"
                           zFract="0.15562439"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97779"
                           xFract="0.19369616"
                           y3="3.45347"
                           yFract="0.38933201"
                           z3="4.25097"
                           zFract="0.15959997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60303"
                           xFract="0.18408345"
                           y3="1.24285"
                           yFract="0.14011452"
                           z3="4.17315"
                           zFract="0.15667826"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36988"
                           xFract="0.10100577"
                           y3="0.58081"
                           yFract="0.06547847"
                           z3="2.08198"
                           zFract="0.07816662"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76856"
                           xFract="0.12002131"
                           y3="2.66605"
                           yFract="0.30056106"
                           z3="2.12384"
                           zFract="0.07973822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04895"
                           xFract="0.36975234"
                           y3="0.4534"
                           yFract="0.05111471"
                           z3="2.08569"
                           zFract="0.0783059"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43963"
                           xFract="0.37836532"
                           y3="2.70933"
                           yFract="0.3054403"
                           z3="2.1471"
                           zFract="0.0806115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08198"
                           xFract="0.26756912"
                           y3="2.32339"
                           yFract="0.26193078"
                           z3="0.04485"
                           zFract="0.00168386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68992"
                           xFract="0.26024301"
                           y3="0.04224"
                           yFract="0.00476199"
                           z3="26.51843"
                           zFract="0.99561759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42095"
                           xFract="0.01205252"
                           y3="2.24734"
                           yFract="0.25335718"
                           z3="0.04816"
                           zFract="0.00180814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34748"
                           xFract="0.07098309"
                           y3="2.80668"
                           yFract="0.31641519"
                           z3="14.35533"
                           zFract="0.53896174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06166"
                           xFract="0.0674654"
                           y3="0.64198"
                           yFract="0.07237456"
                           z3="14.61965"
                           zFract="0.54888546"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6578"
                           xFract="0.00670583"
                           y3="4.48448"
                           yFract="0.50556444"
                           z3="26.52016"
                           zFract="0.99568254"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20251"
                           xFract="0.32361694"
                           y3="5.00194"
                           yFract="0.56390105"
                           z3="14.8436"
                           zFract="0.55729352"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.58248"
                           xFract="0.33463739"
                           y3="7.19661"
                           yFract="0.8113204"
                           z3="14.84146"
                           zFract="0.55721318"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.3742"
                           xFract="0.24972696"
                           y3="6.61016"
                           yFract="0.7452061"
                           z3="12.73359"
                           zFract="0.47807454"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.07048"
                           xFract="0.24353157"
                           y3="4.46196"
                           yFract="0.50302561"
                           z3="12.65521"
                           zFract="0.47513181"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.92691"
                           xFract="0.97463472"
                           y3="6.83162"
                           yFract="0.77017271"
                           z3="12.7458"
                           zFract="0.47853296"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.72335"
                           xFract="0.9877963"
                           y3="4.5135"
                           yFract="0.50883605"
                           z3="12.52217"
                           zFract="0.47013691"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.90942"
                           xFract="0.40991195"
                           y3="8.15953"
                           yFract="0.9198766"
                           z3="10.4538"
                           zFract="0.39248127"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.6158"
                           xFract="0.40551435"
                           y3="5.99693"
                           yFract="0.67607271"
                           z3="10.62349"
                           zFract="0.39885218"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.36637"
                           xFract="0.15882293"
                           y3="8.20928"
                           yFract="0.92548524"
                           z3="10.57978"
                           zFract="0.39721111"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.08799"
                           xFract="0.15860709"
                           y3="5.99889"
                           yFract="0.67629368"
                           z3="10.59017"
                           zFract="0.3976012"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.10698"
                           xFract="0.44198739"
                           y3="7.93268"
                           yFract="0.89430233"
                           z3="4.20315"
                           zFract="0.15780459"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.79114"
                           xFract="0.4336617"
                           y3="5.80128"
                           yFract="0.65401582"
                           z3="4.23843"
                           zFract="0.15912916"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.3577"
                           xFract="0.17013508"
                           y3="7.99358"
                           yFract="0.90116798"
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               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18449"
                           xFract="0.01590464"
                           y3="0.03739"
                           yFract="0.00421522"
                           z3="26.58061"
                           zFract="0.9979521"/>
                     <atom elementType="Cu"
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                           x3="3.8382"
                           xFract="0.33849392"
                           y3="0.64291"
                           yFract="0.0724794"
                           z3="14.6256"
                           zFract="0.54910885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95023"
                           xFract="0.32598313"
                           y3="2.79095"
                           yFract="0.31464185"
                           z3="14.49323"
                           zFract="0.5441391"/>
                     <atom elementType="Cu"
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                           x3="3.7248"
                           xFract="0.23169897"
                           y3="2.34109"
                           yFract="0.26392622"
                           z3="12.53555"
                           zFract="0.47063925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.50857"
                           xFract="0.24009828"
                           y3="0.08551"
                           yFract="0.0096401"
                           z3="12.54265"
                           zFract="0.47090582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43677"
                           xFract="0.99244432"
                           y3="2.20262"
                           yFract="0.2483156"
                           z3="12.38584"
                           zFract="0.46501849"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04419"
                           xFract="0.97437721"
                           y3="0.11112"
                           yFract="0.01252728"
                           z3="12.59133"
                           zFract="0.47273348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.29132"
                           xFract="0.39462476"
                           y3="3.89605"
                           yFract="0.43922692"
                           z3="10.50069"
                           zFract="0.39424173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.04622"
                           xFract="0.40397814"
                           y3="1.57354"
                           yFract="0.17739534"
                           z3="10.46072"
                           zFract="0.39274108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.78248"
                           xFract="0.15518499"
                           y3="3.79839"
                           yFract="0.42821708"
                           z3="10.51096"
                           zFract="0.39462731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53304"
                           xFract="0.16281931"
                           y3="1.49886"
                           yFract="0.16897618"
                           z3="10.49398"
                           zFract="0.39398981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4702"
                           xFract="0.43091459"
                           y3="3.56208"
                           yFract="0.40157632"
                           z3="4.13635"
                           zFract="0.15529663"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16479"
                           xFract="0.43324561"
                           y3="1.25969"
                           yFract="0.142013"
                           z3="4.14146"
                           zFract="0.15548848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97572"
                           xFract="0.19332552"
                           y3="3.45646"
                           yFract="0.38966909"
                           z3="4.24474"
                           zFract="0.15936606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61099"
                           xFract="0.18467346"
                           y3="1.24617"
                           yFract="0.14048881"
                           z3="4.17715"
                           zFract="0.15682844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3762"
                           xFract="0.10209687"
                           y3="0.5724"
                           yFract="0.06453035"
                           z3="2.0847"
                           zFract="0.07826874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77319"
                           xFract="0.12004664"
                           y3="2.67362"
                           yFract="0.30141448"
                           z3="2.11386"
                           zFract="0.07936353"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04702"
                           xFract="0.36928376"
                           y3="0.45837"
                           yFract="0.05167502"
                           z3="2.08733"
                           zFract="0.07836748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43226"
                           xFract="0.37756854"
                           y3="2.7107"
                           yFract="0.30559475"
                           z3="2.13645"
                           zFract="0.08021166"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08091"
                           xFract="0.26783048"
                           y3="2.3169"
                           yFract="0.26119912"
                           z3="0.04074"
                           zFract="0.00152956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69659"
                           xFract="0.26113435"
                           y3="0.03798"
                           yFract="0.00428173"
                           z3="26.51863"
                           zFract="0.9956251"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.43098"
                           xFract="0.01323865"
                           y3="2.24367"
                           yFract="0.25294343"
                           z3="0.05095"
                           zFract="0.00191289"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34748"
                           xFract="0.07118376"
                           y3="2.80312"
                           yFract="0.31601385"
                           z3="14.36813"
                           zFract="0.5394423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06192"
                           xFract="0.06780137"
                           y3="0.63647"
                           yFract="0.07175338"
                           z3="14.6218"
                           zFract="0.54896618"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65929"
                           xFract="0.00673349"
                           y3="4.48657"
                           yFract="0.50580006"
                           z3="26.52317"
                           zFract="0.99579555"/>
                     <atom elementType="Cu"
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                           x3="6.20326"
                           xFract="0.3234179"
                           y3="5.00677"
                           yFract="0.56444557"
                           z3="14.84225"
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                     <atom elementType="Cu"
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                           xFract="0.33509512"
                           y3="7.19592"
                           yFract="0.81124261"
                           z3="14.83924"
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                           xFract="0.24899877"
                           y3="6.61305"
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                           xFract="0.97524129"
                           y3="6.83139"
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                           z3="12.74387"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.91246"
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                           z3="1.98581"
                           zFract="0.07455597"/>
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                           y3="7.10389"
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                           z3="1.96138"
                           zFract="0.07363876"/>
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                           y3="4.91303"
                           yFract="0.55387765"
                           z3="2.08638"
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                     <atom elementType="Cu"
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                           y3="7.15547"
                           yFract="0.80668242"
                           z3="2.00386"
                           zFract="0.07523365"/>
                     <atom elementType="Cu"
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                           xFract="0.26682624"
                           y3="6.68102"
                           yFract="0.7531946"
                           z3="26.56992"
                           zFract="0.99755075"/>
                     <atom elementType="Cu"
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                           x3="5.19214"
                           xFract="0.2577511"
                           y3="4.42042"
                           yFract="0.49834254"
                           z3="26.63169"
                           zFract="0.99986987"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.97988"
                           xFract="0.01699245"
                           y3="6.5919"
                           yFract="0.74314753"
                           z3="26.33409"
                           zFract="0.98869666"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.89543"
                           xFract="0.07310811"
                           y3="7.18216"
                           yFract="0.80969136"
                           z3="14.9292"
                           zFract="0.56050732"/>
                     <atom elementType="Cu"
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                           x3="3.72274"
                           xFract="0.08374769"
                           y3="4.96225"
                           yFract="0.55942654"
                           z3="14.66565"
                           zFract="0.5506125"/>
                     <atom elementType="Cu"
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                           x3="10.44108"
                           xFract="0.52279965"
                           y3="8.80976"
                           yFract="0.99318123"
                           z3="26.48072"
                           zFract="0.99420179"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.86016"
                           xFract="0.82793873"
                           y3="0.65821"
                           yFract="0.07420427"
                           z3="14.94587"
                           zFract="0.56113319"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.1783"
                           xFract="0.01572982"
                           y3="0.02977"
                           yFract="0.00335616"
                           z3="26.5797"
                           zFract="0.99791793"/>
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                           x3="3.83402"
                           xFract="0.33834342"
                           y3="0.63834"
                           yFract="0.0719642"
                           z3="14.62534"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95488"
                           xFract="0.32586386"
                           y3="2.80112"
                           yFract="0.31578838"
                           z3="14.50035"
                           zFract="0.54440642"/>
                     <atom elementType="Cu"
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                           x3="3.72391"
                           xFract="0.23204611"
                           y3="2.33339"
                           yFract="0.26305815"
                           z3="12.54608"
                           zFract="0.4710346"/>
                     <atom elementType="Cu"
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                           x3="2.50183"
                           xFract="0.23914543"
                           y3="0.09074"
                           yFract="0.01022971"
                           z3="12.54978"
                           zFract="0.47117351"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43977"
                           xFract="0.99237646"
                           y3="2.20902"
                           yFract="0.24903711"
                           z3="12.40472"
                           zFract="0.46572732"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04233"
                           xFract="0.97469842"
                           y3="0.1022"
                           yFract="0.01152167"
                           z3="12.59224"
                           zFract="0.47276764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.29745"
                           xFract="0.39534669"
                           y3="3.89386"
                           yFract="0.43898003"
                           z3="10.50031"
                           zFract="0.39422746"/>
                     <atom elementType="Cu"
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                           x3="5.03156"
                           xFract="0.40212296"
                           y3="1.58106"
                           yFract="0.17824312"
                           z3="10.47837"
                           zFract="0.39340374"/>
                     <atom elementType="Cu"
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                           x3="3.79327"
                           xFract="0.15611951"
                           y3="3.8005"
                           yFract="0.42845495"
                           z3="10.51761"
                           zFract="0.39487698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52969"
                           xFract="0.16256495"
                           y3="1.49757"
                           yFract="0.16883075"
                           z3="10.4935"
                           zFract="0.39397178"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46738"
                           xFract="0.4303732"
                           y3="3.5668"
                           yFract="0.40210844"
                           z3="4.13923"
                           zFract="0.15540476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1622"
                           xFract="0.43343185"
                           y3="1.2519"
                           yFract="0.14113479"
                           z3="4.13825"
                           zFract="0.15536796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97327"
                           xFract="0.19288001"
                           y3="3.46012"
                           yFract="0.39008171"
                           z3="4.2377"
                           zFract="0.15910175"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61918"
                           xFract="0.18527296"
                           y3="1.24972"
                           yFract="0.14088902"
                           z3="4.18105"
                           zFract="0.15697486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38294"
                           xFract="0.10325603"
                           y3="0.56351"
                           yFract="0.06352813"
                           z3="2.08699"
                           zFract="0.07835471"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77787"
                           xFract="0.12005261"
                           y3="2.68162"
                           yFract="0.30231637"
                           z3="2.10408"
                           zFract="0.07899635"/>
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                           id="a26"
                           x3="4.04463"
                           xFract="0.36874941"
                           y3="0.46371"
                           yFract="0.05227703"
                           z3="2.08841"
                           zFract="0.07840803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42331"
                           xFract="0.37662822"
                           y3="2.71188"
                           yFract="0.30572777"
                           z3="2.12588"
                           zFract="0.07981481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07926"
                           xFract="0.26809158"
                           y3="2.30941"
                           yFract="0.26035473"
                           z3="0.03663"
                           zFract="0.00137525"/>
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                           id="a29"
                           x3="2.70352"
                           xFract="0.26203924"
                           y3="0.03393"
                           yFract="0.00382515"
                           z3="26.51939"
                           zFract="0.99565363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.44136"
                           xFract="0.014455"
                           y3="2.24007"
                           yFract="0.25253758"
                           z3="0.05347"
                           zFract="0.0020075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34765"
                           xFract="0.0713813"
                           y3="2.79991"
                           yFract="0.31565197"
                           z3="14.38237"
                           zFract="0.53997694"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06294"
                           xFract="0.06823747"
                           y3="0.6305"
                           yFract="0.07108034"
                           z3="14.62394"
                           zFract="0.54904653"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66056"
                           xFract="0.00675658"
                           y3="4.48836"
                           yFract="0.50600186"
                           z3="26.52631"
                           zFract="0.99591344"/>
                     <atom elementType="Cu"
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                           xFract="0.32327853"
                           y3="5.01165"
                           yFract="0.56499572"
                           z3="14.84057"
                           zFract="0.55717976"/>
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                           xFract="0.33550012"
                           y3="7.19575"
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                           xFract="0.24814837"
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                           z3="12.7416"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.07353214"/>
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                           z3="2.07925"
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                           z3="2.01348"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.49813172"
                           z3="0.00502"
                           zFract="0.00018847"/>
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                           yFract="0.74235386"
                           z3="26.3436"
                           zFract="0.98905371"/>
                     <atom elementType="Cu"
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                           x3="4.89713"
                           xFract="0.07343529"
                           y3="7.1793"
                           yFract="0.80936893"
                           z3="14.92055"
                           zFract="0.56018256"/>
                     <atom elementType="Cu"
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                           xFract="0.08390137"
                           y3="4.96517"
                           yFract="0.55975573"
                           z3="14.66381"
                           zFract="0.55054342"/>
                     <atom elementType="Cu"
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                           x3="10.44578"
                           xFract="0.52341523"
                           y3="8.80698"
                           yFract="0.99286783"
                           z3="26.48893"
                           zFract="0.99451003"/>
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                           x3="8.86105"
                           xFract="0.82780973"
                           y3="0.66204"
                           yFract="0.07463605"
                           z3="14.93687"
                           zFract="0.56079529"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.17206"
                           xFract="0.01557323"
                           y3="0.02174"
                           yFract="0.00245089"
                           z3="26.57892"
                           zFract="0.99788865"/>
                     <atom elementType="Cu"
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                           x3="3.82861"
                           xFract="0.3380841"
                           y3="0.63357"
                           yFract="0.07142644"
                           z3="14.62535"
                           zFract="0.54909947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96021"
                           xFract="0.32581154"
                           y3="2.81128"
                           yFract="0.31693378"
                           z3="14.50865"
                           zFract="0.54471804"/>
                     <atom elementType="Cu"
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                           x3="3.7235"
                           xFract="0.2324869"
                           y3="2.32486"
                           yFract="0.26209651"
                           z3="12.55554"
                           zFract="0.47138977"/>
                     <atom elementType="Cu"
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                           x3="2.49512"
                           xFract="0.23823102"
                           y3="0.09534"
                           yFract="0.01074829"
                           z3="12.5575"
                           zFract="0.47146335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44202"
                           xFract="0.99221621"
                           y3="2.21576"
                           yFract="0.24979696"
                           z3="12.42383"
                           zFract="0.4664448"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.0413"
                           xFract="0.97512602"
                           y3="0.09283"
                           yFract="0.01046533"
                           z3="12.59326"
                           zFract="0.47280594"/>
                     <atom elementType="Cu"
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                           x3="6.3040"
                           xFract="0.39617277"
                           y3="3.89055"
                           yFract="0.43860687"
                           z3="10.49985"
                           zFract="0.39421019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.01746"
                           xFract="0.40034048"
                           y3="1.58826"
                           yFract="0.17905482"
                           z3="10.4960"
                           zFract="0.39406565"/>
                     <atom elementType="Cu"
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                           x3="3.80398"
                           xFract="0.1570558"
                           y3="3.80244"
                           yFract="0.42867366"
                           z3="10.5238"
                           zFract="0.39510938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52645"
                           xFract="0.16230894"
                           y3="1.4965"
                           yFract="0.16871013"
                           z3="10.49224"
                           zFract="0.39392448"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46484"
                           xFract="0.42986141"
                           y3="3.57148"
                           yFract="0.40263604"
                           z3="4.14288"
                           zFract="0.1555418"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16018"
                           xFract="0.4336495"
                           y3="1.24454"
                           yFract="0.14030504"
                           z3="4.13545"
                           zFract="0.15526284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97045"
                           xFract="0.1923623"
                           y3="3.46442"
                           yFract="0.39056648"
                           z3="4.22991"
                           zFract="0.15880928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62753"
                           xFract="0.18587118"
                           y3="1.25357"
                           yFract="0.14132306"
                           z3="4.1848"
                           zFract="0.15711565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39001"
                           xFract="0.10446657"
                           y3="0.55428"
                           yFract="0.06248757"
                           z3="2.08882"
                           zFract="0.07842342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78253"
                           xFract="0.12003578"
                           y3="2.68999"
                           yFract="0.30325997"
                           z3="2.09455"
                           zFract="0.07863855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04179"
                           xFract="0.36815253"
                           y3="0.46938"
                           yFract="0.05291624"
                           z3="2.0889"
                           zFract="0.07842642"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4129"
                           xFract="0.37555493"
                           y3="2.71289"
                           yFract="0.30584164"
                           z3="2.11553"
                           zFract="0.07942623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07707"
                           xFract="0.26835352"
                           y3="2.30097"
                           yFract="0.25940323"
                           z3="0.03247"
                           zFract="0.00121907"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71068"
                           xFract="0.26295756"
                           y3="0.03004"
                           yFract="0.0033866"
                           z3="26.5207"
                           zFract="0.99570282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.45199"
                           xFract="0.01569294"
                           y3="2.23652"
                           yFract="0.25213737"
                           z3="0.05572"
                           zFract="0.00209197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34806"
                           xFract="0.07158198"
                           y3="2.79706"
                           yFract="0.31533067"
                           z3="14.39806"
                           zFract="0.54056601"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06468"
                           xFract="0.06876924"
                           y3="0.62408"
                           yFract="0.07035658"
                           z3="14.62608"
                           zFract="0.54912687"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66161"
                           xFract="0.00677624"
                           y3="4.48983"
                           yFract="0.50616758"
                           z3="26.5296"
                           zFract="0.99603696"/>
                     <atom elementType="Cu"
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                           x3="6.20671"
                           xFract="0.32320233"
                           y3="5.01657"
                           yFract="0.56555039"
                           z3="14.83856"
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                           xFract="0.3358479"
                           y3="7.19611"
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                           z3="14.8338"
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                           xFract="0.97679167"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.10602"
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                     <atom elementType="Cu"
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                           y3="4.92457"
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                           z3="2.02351"
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                           y3="6.67905"
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                           zFract="0.99696093"/>
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                           y3="4.41697"
                           yFract="0.4979536"
                           z3="0.01288"
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                     <atom elementType="Cu"
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                           xFract="0.0180835"
                           y3="6.57826"
                           yFract="0.7416098"
                           z3="26.35353"
                           zFract="0.98942653"/>
                     <atom elementType="Cu"
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                           x3="4.89939"
                           xFract="0.07378785"
                           y3="7.17696"
                           yFract="0.80910513"
                           z3="14.91143"
                           zFract="0.55984016"/>
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                           y3="4.96853"
                           yFract="0.56013453"
                           z3="14.66209"
                           zFract="0.55047885"/>
                     <atom elementType="Cu"
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                           xFract="0.52396111"
                           y3="8.80509"
                           yFract="0.99265475"
                           z3="26.49765"
                           zFract="0.99483742"/>
                     <atom elementType="Cu"
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                           x3="8.86171"
                           xFract="0.82767801"
                           y3="0.66552"
                           yFract="0.07502837"
                           z3="14.92755"
                           zFract="0.56044537"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16579"
                           xFract="0.015434"
                           y3="0.01335"
                           yFract="0.00150503"
                           z3="26.57832"
                           zFract="0.99786612"/>
                     <atom elementType="Cu"
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                           x3="3.82201"
                           xFract="0.33771706"
                           y3="0.62865"
                           yFract="0.07087178"
                           z3="14.62568"
                           zFract="0.54911186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96617"
                           xFract="0.3258258"
                           y3="2.82135"
                           yFract="0.31806904"
                           z3="14.51807"
                           zFract="0.54507171"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72352"
                           xFract="0.2330097"
                           y3="2.31562"
                           yFract="0.26105482"
                           z3="12.56401"
                           zFract="0.47170777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.48839"
                           xFract="0.23735243"
                           y3="0.09927"
                           yFract="0.01119135"
                           z3="12.56574"
                           zFract="0.47177272"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44348"
                           xFract="0.99196361"
                           y3="2.22277"
                           yFract="0.25058724"
                           z3="12.44304"
                           zFract="0.46716602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.0411"
                           xFract="0.97565214"
                           y3="0.08315"
                           yFract="0.00937404"
                           z3="12.59441"
                           zFract="0.47284911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3109"
                           xFract="0.39709558"
                           y3="3.88613"
                           yFract="0.43810857"
                           z3="10.4993"
                           zFract="0.39418954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.00398"
                           xFract="0.39863996"
                           y3="1.59508"
                           yFract="0.17982369"
                           z3="10.51347"
                           zFract="0.39472155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.81454"
                           xFract="0.15798703"
                           y3="3.80421"
                           yFract="0.4288732"
                           z3="10.52954"
                           zFract="0.39532488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52327"
                           xFract="0.1620475"
                           y3="1.49563"
                           yFract="0.16861204"
                           z3="10.49029"
                           zFract="0.39385127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46261"
                           xFract="0.42938609"
                           y3="3.57605"
                           yFract="0.40315125"
                           z3="4.14716"
                           zFract="0.15570249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15878"
                           xFract="0.43389669"
                           y3="1.23773"
                           yFract="0.13953731"
                           z3="4.13308"
                           zFract="0.15517386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96731"
                           xFract="0.19178178"
                           y3="3.46928"
                           yFract="0.39111438"
                           z3="4.22144"
                           zFract="0.15849128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63595"
                           xFract="0.18645819"
                           y3="1.25774"
                           yFract="0.14179317"
                           z3="4.18834"
                           zFract="0.15724856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39735"
                           xFract="0.10571531"
                           y3="0.54484"
                           yFract="0.06142334"
                           z3="2.0902"
                           zFract="0.07847523"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78709"
                           xFract="0.11999171"
                           y3="2.69867"
                           yFract="0.30423853"
                           z3="2.08537"
                           zFract="0.07829389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.03852"
                           xFract="0.36749844"
                           y3="0.47532"
                           yFract="0.0535859"
                           z3="2.08878"
                           zFract="0.07842192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4012"
                           xFract="0.37436302"
                           y3="2.71377"
                           yFract="0.30594085"
                           z3="2.10552"
                           zFract="0.07905041"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07435"
                           xFract="0.26861331"
                           y3="2.29165"
                           yFract="0.25835253"
                           z3="0.02821"
                           zFract="0.00105913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71801"
                           xFract="0.26388459"
                           y3="0.02629"
                           yFract="0.00296384"
                           z3="26.52256"
                           zFract="0.99577265"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46276"
                           xFract="0.01694399"
                           y3="2.23298"
                           yFract="0.25173828"
                           z3="0.05771"
                           zFract="0.00216669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34875"
                           xFract="0.07178745"
                           y3="2.79461"
                           yFract="0.31505446"
                           z3="14.41518"
                           zFract="0.54120877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06712"
                           xFract="0.06939358"
                           y3="0.61723"
                           yFract="0.06958433"
                           z3="14.62823"
                           zFract="0.54920759"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66245"
                           xFract="0.00679512"
                           y3="4.49095"
                           yFract="0.50629384"
                           z3="26.53304"
                           zFract="0.99616611"/>
                     <atom elementType="Cu"
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                           x3="6.20946"
                           xFract="0.32319236"
                           y3="5.02151"
                           yFract="0.56610731"
                           z3="14.83622"
                           zFract="0.55701645"/>
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                           xFract="0.33613765"
                           y3="7.19698"
                           yFract="0.81136211"
                           z3="14.83057"
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                     <atom elementType="Cu"
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                           xFract="0.24611289"
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                           z3="12.70605"
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                           xFract="0.97771194"
                           y3="6.82537"
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                           z3="12.73598"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.10541"
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                           y3="4.90471"
                           yFract="0.55293969"
                           z3="1.99122"
                           zFract="0.07475909"/>
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                           y3="7.10801"
                           yFract="0.80133195"
                           z3="1.95321"
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                     <atom elementType="Cu"
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                           y3="4.93165"
                           yFract="0.55597681"
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                     <atom elementType="Cu"
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                           z3="2.03382"
                           zFract="0.07635848"/>
                     <atom elementType="Cu"
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                           x3="6.59718"
                           xFract="0.26769223"
                           y3="6.67766"
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                           z3="26.54631"
                           zFract="0.99666433"/>
                     <atom elementType="Cu"
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                           x3="5.21285"
                           xFract="0.26004307"
                           y3="4.41563"
                           yFract="0.49780253"
                           z3="0.02004"
                           zFract="0.00075239"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.98514"
                           xFract="0.01861983"
                           y3="6.57214"
                           yFract="0.74091986"
                           z3="26.36386"
                           zFract="0.98981436"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.90222"
                           xFract="0.07416505"
                           y3="7.17517"
                           yFract="0.80890333"
                           z3="14.90187"
                           zFract="0.55948123"/>
                     <atom elementType="Cu"
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                           x3="3.73049"
                           xFract="0.08393671"
                           y3="4.97232"
                           yFract="0.5605618"
                           z3="14.66051"
                           zFract="0.55041953"/>
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                           x3="10.45454"
                           xFract="0.52443114"
                           y3="8.80413"
                           yFract="0.99254653"
                           z3="26.50685"
                           zFract="0.99518283"/>
                     <atom elementType="Cu"
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                           x3="8.86216"
                           xFract="0.82754607"
                           y3="0.66864"
                           yFract="0.07538011"
                           z3="14.91792"
                           zFract="0.56008382"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15955"
                           xFract="0.01531292"
                           y3="0.00469"
                           yFract="0.00052873"
                           z3="26.57791"
                           zFract="0.99785073"/>
                     <atom elementType="Cu"
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                           x3="3.81431"
                           xFract="0.33724487"
                           y3="0.62369"
                           yFract="0.07031261"
                           z3="14.62637"
                           zFract="0.54913776"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97271"
                           xFract="0.3259074"
                           y3="2.83123"
                           yFract="0.31918287"
                           z3="14.52854"
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                     <atom elementType="Cu"
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                           x3="3.72395"
                           xFract="0.23360747"
                           y3="2.30576"
                           yFract="0.25994324"
                           z3="12.57155"
                           zFract="0.47199085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.48165"
                           xFract="0.23651175"
                           y3="0.10251"
                           yFract="0.01155662"
                           z3="12.57438"
                           zFract="0.4720971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44412"
                           xFract="0.99162024"
                           y3="2.22997"
                           yFract="0.25139894"
                           z3="12.46224"
                           zFract="0.46788688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04173"
                           xFract="0.97627001"
                           y3="0.07328"
                           yFract="0.00826133"
                           z3="12.5957"
                           zFract="0.47289755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31808"
                           xFract="0.39810604"
                           y3="3.88064"
                           yFract="0.43748965"
                           z3="10.49863"
                           zFract="0.39416439"/>
                     <atom elementType="Cu"
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                           x3="4.99124"
                           xFract="0.39703593"
                           y3="1.60147"
                           yFract="0.18054407"
                           z3="10.53066"
                           zFract="0.39536693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.82489"
                           xFract="0.15890621"
                           y3="3.80583"
                           yFract="0.42905584"
                           z3="10.53483"
                           zFract="0.39552349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52013"
                           xFract="0.16177758"
                           y3="1.49498"
                           yFract="0.16853877"
                           z3="10.48774"
                           zFract="0.39375553"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46066"
                           xFract="0.42894825"
                           y3="3.58044"
                           yFract="0.40364616"
                           z3="4.15195"
                           zFract="0.15588232"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15803"
                           xFract="0.43416787"
                           y3="1.23162"
                           yFract="0.13884849"
                           z3="4.13113"
                           zFract="0.15510065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96388"
                           xFract="0.19114308"
                           y3="3.47467"
                           yFract="0.39172203"
                           z3="4.21238"
                           zFract="0.15815113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64435"
                           xFract="0.18702239"
                           y3="1.26228"
                           yFract="0.14230499"
                           z3="4.19164"
                           zFract="0.15737246"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.40486"
                           xFract="0.10698572"
                           y3="0.53531"
                           yFract="0.06034896"
                           z3="2.09112"
                           zFract="0.07850977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79146"
                           xFract="0.11991499"
                           y3="2.7076"
                           yFract="0.30524526"
                           z3="2.07659"
                           zFract="0.07796425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.03482"
                           xFract="0.36678941"
                           y3="0.48149"
                           yFract="0.05428148"
                           z3="2.08804"
                           zFract="0.07839413"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38836"
                           xFract="0.37306545"
                           y3="2.71455"
                           yFract="0.30602878"
                           z3="2.09594"
                           zFract="0.07869073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07116"
                           xFract="0.26887456"
                           y3="2.28149"
                           yFract="0.25720713"
                           z3="0.02383"
                           zFract="0.00089468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7255"
                           xFract="0.2648216"
                           y3="0.02264"
                           yFract="0.00255235"
                           z3="26.52495"
                           zFract="0.99586238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.47356"
                           xFract="0.01819909"
                           y3="2.22942"
                           yFract="0.25133694"
                           z3="0.05944"
                           zFract="0.00223164"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34979"
                           xFract="0.07200341"
                           y3="2.79258"
                           yFract="0.31482561"
                           z3="14.4337"
                           zFract="0.54190409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07023"
                           xFract="0.07010476"
                           y3="0.6100"
                           yFract="0.06876925"
                           z3="14.63042"
                           zFract="0.54928982"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66307"
                           xFract="0.00681337"
                           y3="4.4917"
                           yFract="0.5063784"
                           z3="26.53664"
                           zFract="0.99630127"/>
                     <atom elementType="Cu"
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                           xFract="0.32324652"
                           y3="5.02649"
                           yFract="0.56666873"
                           z3="14.83354"
                           zFract="0.55691583"/>
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                           xFract="0.33636447"
                           y3="7.19836"
                           yFract="0.81151769"
                           z3="14.82702"
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                           y3="6.63408"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.90262"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.41448"
                           yFract="0.49767289"
                           z3="0.02642"
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                     <atom elementType="Cu"
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                           x3="3.98728"
                           xFract="0.01914499"
                           y3="6.56653"
                           yFract="0.7402874"
                           z3="26.37452"
                           zFract="0.99021458"/>
                     <atom elementType="Cu"
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                           x3="4.9056"
                           xFract="0.07456325"
                           y3="7.17396"
                           yFract="0.80876692"
                           z3="14.89191"
                           zFract="0.55910729"/>
                     <atom elementType="Cu"
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                           xFract="0.08381419"
                           y3="4.97652"
                           yFract="0.56103529"
                           z3="14.65907"
                           zFract="0.55036546"/>
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                           x3="10.45853"
                           xFract="0.52482013"
                           y3="8.80414"
                           yFract="0.99254765"
                           z3="26.51649"
                           zFract="0.99554476"/>
                     <atom elementType="Cu"
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                           x3="8.8624"
                           xFract="0.82741506"
                           y3="0.67138"
                           yFract="0.07568901"
                           z3="14.90802"
                           zFract="0.55971213"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27462"
                           xFract="0.01521096"
                           y3="8.86606"
                           yFract="0.9995283"
                           z3="26.57771"
                           zFract="0.99784322"/>
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                           x3="3.80561"
                           xFract="0.33667449"
                           y3="0.61874"
                           yFract="0.06975456"
                           z3="14.62749"
                           zFract="0.54917981"/>
                     <atom elementType="Cu"
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                           x3="4.97976"
                           xFract="0.32605401"
                           y3="2.84084"
                           yFract="0.32026627"
                           z3="14.53997"
                           zFract="0.54589393"/>
                     <atom elementType="Cu"
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                           x3="3.72473"
                           xFract="0.23426704"
                           y3="2.29541"
                           yFract="0.25877642"
                           z3="12.57828"
                           zFract="0.47224352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.47485"
                           xFract="0.2357058"
                           y3="0.10503"
                           yFract="0.01184071"
                           z3="12.58332"
                           zFract="0.47243275"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44392"
                           xFract="0.99118697"
                           y3="2.23731"
                           yFract="0.25222643"
                           z3="12.48129"
                           zFract="0.4686021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04316"
                           xFract="0.97696767"
                           y3="0.06338"
                           yFract="0.00714524"
                           z3="12.59714"
                           zFract="0.47295161"/>
                     <atom elementType="Cu"
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                           x3="6.32544"
                           xFract="0.39919327"
                           y3="3.8741"
                           yFract="0.43675235"
                           z3="10.49784"
                           zFract="0.39413473"/>
                     <atom elementType="Cu"
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                           x3="4.9793"
                           xFract="0.39553875"
                           y3="1.60735"
                           yFract="0.18120696"
                           z3="10.54746"
                           zFract="0.39599768"/>
                     <atom elementType="Cu"
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                           x3="3.83495"
                           xFract="0.15980554"
                           y3="3.8073"
                           yFract="0.42922156"
                           z3="10.53967"
                           zFract="0.39570521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5170"
                           xFract="0.16149623"
                           y3="1.49455"
                           yFract="0.16849029"
                           z3="10.48469"
                           zFract="0.39364102"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45902"
                           xFract="0.42855364"
                           y3="3.5846"
                           yFract="0.40411515"
                           z3="4.15711"
                           zFract="0.15607605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15797"
                           xFract="0.4344602"
                           y3="1.22633"
                           yFract="0.13825211"
                           z3="4.12959"
                           zFract="0.15504283"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96019"
                           xFract="0.19045362"
                           y3="3.48051"
                           yFract="0.39238041"
                           z3="4.2028"
                           zFract="0.15779145"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65265"
                           xFract="0.18755428"
                           y3="1.26722"
                           yFract="0.14286191"
                           z3="4.19464"
                           zFract="0.15748509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41247"
                           xFract="0.10826364"
                           y3="0.52582"
                           yFract="0.05927909"
                           z3="2.09157"
                           zFract="0.07852667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79555"
                           xFract="0.1198008"
                           y3="2.71671"
                           yFract="0.30627229"
                           z3="2.06828"
                           zFract="0.07765226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.03071"
                           xFract="0.36603133"
                           y3="0.48782"
                           yFract="0.0549951"
                           z3="2.08667"
                           zFract="0.0783427"/>
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                           id="a27"
                           x3="5.37457"
                           xFract="0.37167908"
                           y3="2.71526"
                           yFract="0.30610882"
                           z3="2.0869"
                           zFract="0.07835133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06754"
                           xFract="0.26913554"
                           y3="2.27059"
                           yFract="0.2559783"
                           z3="0.01928"
                           zFract="0.00072386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73309"
                           xFract="0.26576499"
                           y3="0.01905"
                           yFract="0.00214763"
                           z3="26.52787"
                           zFract="0.99597201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.48428"
                           xFract="0.01944864"
                           y3="2.22582"
                           yFract="0.25093109"
                           z3="0.06092"
                           zFract="0.0022872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35124"
                           xFract="0.07223517"
                           y3="2.79098"
                           yFract="0.31464523"
                           z3="14.45354"
                           zFract="0.54264897"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07397"
                           xFract="0.07089774"
                           y3="0.60241"
                           yFract="0.06791358"
                           z3="14.63266"
                           zFract="0.54937391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6635"
                           xFract="0.00683506"
                           y3="4.49206"
                           yFract="0.50641898"
                           z3="26.54039"
                           zFract="0.99644207"/>
                     <atom elementType="Cu"
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                           xFract="0.32336806"
                           y3="5.03147"
                           yFract="0.56723016"
                           z3="14.83054"
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                           y3="7.20024"
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                           z3="14.82314"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.90089"
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                           z3="1.99873"
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                           y3="7.11385"
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                           z3="1.9485"
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                     <atom elementType="Cu"
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                           z3="2.05565"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.99608202"/>
                     <atom elementType="Cu"
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                           xFract="0.2617363"
                           y3="4.41346"
                           yFract="0.4975579"
                           z3="0.03195"
                           zFract="0.00119954"/>
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                           x3="3.98957"
                           xFract="0.01965436"
                           y3="6.56146"
                           yFract="0.73971583"
                           z3="26.38548"
                           zFract="0.99062607"/>
                     <atom elementType="Cu"
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                           x3="4.90952"
                           xFract="0.07497923"
                           y3="7.17337"
                           yFract="0.8087004"
                           z3="14.88158"
                           zFract="0.55871946"/>
                     <atom elementType="Cu"
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                           x3="3.7321"
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                           y3="4.98112"
                           yFract="0.56155388"
                           z3="14.65779"
                           zFract="0.5503174"/>
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                           x3="10.46221"
                           xFract="0.52512474"
                           y3="8.80511"
                           yFract="0.99265701"
                           z3="26.52652"
                           zFract="0.99592133"/>
                     <atom elementType="Cu"
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                           xFract="0.82728788"
                           y3="0.67374"
                           yFract="0.07595507"
                           z3="14.89786"
                           zFract="0.55933068"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26857"
                           xFract="0.01512872"
                           y3="8.85704"
                           yFract="0.99851141"
                           z3="26.57775"
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                           x3="3.7960"
                           xFract="0.33600963"
                           y3="0.61389"
                           yFract="0.06920779"
                           z3="14.62906"
                           zFract="0.54923876"/>
                     <atom elementType="Cu"
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                           x3="4.98723"
                           xFract="0.32626079"
                           y3="2.85011"
                           yFract="0.32131134"
                           z3="14.55225"
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                     <atom elementType="Cu"
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                           x3="3.72582"
                           xFract="0.2349766"
                           y3="2.28471"
                           yFract="0.25757014"
                           z3="12.58431"
                           zFract="0.47246992"/>
                     <atom elementType="Cu"
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                           x3="2.46799"
                           xFract="0.23493514"
                           y3="0.10682"
                           yFract="0.01204251"
                           z3="12.59242"
                           zFract="0.4727744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44289"
                           xFract="0.99067042"
                           y3="2.24469"
                           yFract="0.25305842"
                           z3="12.50008"
                           zFract="0.46930755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04538"
                           xFract="0.97773682"
                           y3="0.05358"
                           yFract="0.00604042"
                           z3="12.59874"
                           zFract="0.47301168"/>
                     <atom elementType="Cu"
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                           x3="6.33292"
                           xFract="0.40034801"
                           y3="3.86657"
                           yFract="0.43590345"
                           z3="10.49689"
                           zFract="0.39409906"/>
                     <atom elementType="Cu"
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                           x3="4.96825"
                           xFract="0.39416116"
                           y3="1.61265"
                           yFract="0.18180447"
                           z3="10.56371"
                           zFract="0.39660777"/>
                     <atom elementType="Cu"
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                           x3="3.84465"
                           xFract="0.16067648"
                           y3="3.80865"
                           yFract="0.42937375"
                           z3="10.54405"
                           zFract="0.39586965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51386"
                           xFract="0.16120206"
                           y3="1.49433"
                           yFract="0.16846549"
                           z3="10.48124"
                           zFract="0.39351149"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45767"
                           xFract="0.42820425"
                           y3="3.58846"
                           yFract="0.40455031"
                           z3="4.16251"
                           zFract="0.15627879"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15863"
                           xFract="0.43476984"
                           y3="1.22198"
                           yFract="0.13776171"
                           z3="4.12845"
                           zFract="0.15500003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95631"
                           xFract="0.18972364"
                           y3="3.48674"
                           yFract="0.39308276"
                           z3="4.19282"
                           zFract="0.15741676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66075"
                           xFract="0.18804354"
                           y3="1.27257"
                           yFract="0.14346505"
                           z3="4.19732"
                           zFract="0.15758571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42009"
                           xFract="0.10953464"
                           y3="0.51647"
                           yFract="0.058225"
                           z3="2.09157"
                           zFract="0.07852667"/>
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                           id="a25"
                           x3="2.79928"
                           xFract="0.11964582"
                           y3="2.72592"
                           yFract="0.3073106"
                           z3="2.0605"
                           zFract="0.07736016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02621"
                           xFract="0.36522784"
                           y3="0.49428"
                           yFract="0.05572338"
                           z3="2.08467"
                           zFract="0.07826761"/>
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                           id="a27"
                           x3="5.36002"
                           xFract="0.37022019"
                           y3="2.71594"
                           yFract="0.30618549"
                           z3="2.07849"
                           zFract="0.07803559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06354"
                           xFract="0.26939663"
                           y3="2.25903"
                           yFract="0.25467507"
                           z3="0.01454"
                           zFract="0.0005459"/>
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                           id="a29"
                           x3="2.74075"
                           xFract="0.26671409"
                           y3="0.01548"
                           yFract="0.00174516"
                           z3="26.53129"
                           zFract="0.99610041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.49477"
                           xFract="0.02067855"
                           y3="2.22217"
                           yFract="0.2505196"
                           z3="0.06215"
                           zFract="0.00233338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35316"
                           xFract="0.07248857"
                           y3="2.78981"
                           yFract="0.31451333"
                           z3="14.47462"
                           zFract="0.5434404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0783"
                           xFract="0.07176411"
                           y3="0.59454"
                           yFract="0.06702634"
                           z3="14.63497"
                           zFract="0.54946064"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66374"
                           xFract="0.00686131"
                           y3="4.49201"
                           yFract="0.50641335"
                           z3="26.5443"
                           zFract="0.99658886"/>
                     <atom elementType="Cu"
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                           xFract="0.323555"
                           y3="5.03645"
                           yFract="0.56779159"
                           z3="14.8272"
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                           xFract="0.33661795"
                           y3="7.20261"
                           yFract="0.81199682"
                           z3="14.81897"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.11032"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.89957"
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                           z3="2.0036"
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                     <atom elementType="Cu"
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                           y3="7.11767"
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                           z3="1.94645"
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                     <atom elementType="Cu"
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                           y3="4.95699"
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                           y3="7.16381"
                           yFract="0.80762264"
                           z3="2.06508"
                           zFract="0.07753212"/>
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                           xFract="0.26261623"
                           y3="4.41252"
                           yFract="0.49745192"
                           z3="0.03661"
                           zFract="0.0013745"/>
                     <atom elementType="Cu"
                           id="a62"
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                           xFract="0.02014737"
                           y3="6.55694"
                           yFract="0.73920626"
                           z3="26.3967"
                           zFract="0.99104732"/>
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                           id="a63"
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                           xFract="0.07541144"
                           y3="7.17341"
                           yFract="0.80870491"
                           z3="14.87094"
                           zFract="0.55831999"/>
                     <atom elementType="Cu"
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                           xFract="0.08329052"
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                           yFract="0.56211192"
                           z3="14.65668"
                           zFract="0.55027573"/>
                     <atom elementType="Cu"
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                           xFract="0.52534219"
                           y3="8.80702"
                           yFract="0.99287234"
                           z3="26.53691"
                           zFract="0.99631141"/>
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                           id="a66"
                           x3="8.86235"
                           xFract="0.82716779"
                           y3="0.67568"
                           yFract="0.07617378"
                           z3="14.88746"
                           zFract="0.55894022"/>
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               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26267"
                           xFract="0.01506451"
                           y3="8.84796"
                           yFract="0.99748777"
                           z3="26.57803"
                           zFract="0.99785524"/>
                     <atom elementType="Cu"
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                           x3="3.78561"
                           xFract="0.33525959"
                           y3="0.6092"
                           yFract="0.06867906"
                           z3="14.63115"
                           zFract="0.54931722"/>
                     <atom elementType="Cu"
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                           x3="4.99503"
                           xFract="0.32652347"
                           y3="2.85896"
                           yFract="0.32230905"
                           z3="14.56527"
                           zFract="0.5468438"/>
                     <atom elementType="Cu"
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                           x3="3.72714"
                           xFract="0.23571988"
                           y3="2.27381"
                           yFract="0.25634131"
                           z3="12.58978"
                           zFract="0.47267528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46104"
                           xFract="0.23419797"
                           y3="0.10786"
                           yFract="0.01215976"
                           z3="12.60158"
                           zFract="0.47311831"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44107"
                           xFract="0.99007785"
                           y3="2.25205"
                           yFract="0.25388816"
                           z3="12.51851"
                           zFract="0.4699995"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.04834"
                           xFract="0.97856638"
                           y3="0.04399"
                           yFract="0.00495928"
                           z3="12.60049"
                           zFract="0.47307738"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.34043"
                           xFract="0.40155867"
                           y3="3.8581"
                           yFract="0.43494857"
                           z3="10.49579"
                           zFract="0.39405776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.95817"
                           xFract="0.39291435"
                           y3="1.61731"
                           yFract="0.18232982"
                           z3="10.5793"
                           zFract="0.39719309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.85394"
                           xFract="0.16151415"
                           y3="3.80988"
                           yFract="0.42951242"
                           z3="10.54797"
                           zFract="0.39601683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5107"
                           xFract="0.16089467"
                           y3="1.49431"
                           yFract="0.16846323"
                           z3="10.47748"
                           zFract="0.39337032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4566"
                           xFract="0.42790193"
                           y3="3.59197"
                           yFract="0.40494601"
                           z3="4.16805"
                           zFract="0.15648679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16002"
                           xFract="0.43509213"
                           y3="1.21867"
                           yFract="0.13738855"
                           z3="4.12771"
                           zFract="0.15497225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95228"
                           xFract="0.18896096"
                           y3="3.49329"
                           yFract="0.39382118"
                           z3="4.18254"
                           zFract="0.1570308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66858"
                           xFract="0.18848219"
                           y3="1.27835"
                           yFract="0.14411666"
                           z3="4.19964"
                           zFract="0.15767281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42764"
                           xFract="0.11078303"
                           y3="0.5074"
                           yFract="0.05720248"
                           z3="2.09112"
                           zFract="0.07850977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80255"
                           xFract="0.11944367"
                           y3="2.73517"
                           yFract="0.30835341"
                           z3="2.0533"
                           zFract="0.07708984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02136"
                           xFract="0.36438681"
                           y3="0.5008"
                           yFract="0.05645842"
                           z3="2.08206"
                           zFract="0.07816962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34493"
                           xFract="0.36870802"
                           y3="2.71663"
                           yFract="0.30626327"
                           z3="2.07076"
                           zFract="0.07774537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05923"
                           xFract="0.26966014"
                           y3="2.24689"
                           yFract="0.25330644"
                           z3="0.00957"
                           zFract="0.0003593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74842"
                           xFract="0.26766473"
                           y3="0.0119"
                           yFract="0.00134156"
                           z3="26.53519"
                           zFract="0.99624684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50493"
                           xFract="0.02188132"
                           y3="2.21843"
                           yFract="0.25009796"
                           z3="0.06313"
                           zFract="0.00237018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35558"
                           xFract="0.07276599"
                           y3="2.78908"
                           yFract="0.31443103"
                           z3="14.49681"
                           zFract="0.54427351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.08315"
                           xFract="0.07269478"
                           y3="0.58643"
                           yFract="0.06611205"
                           z3="14.63739"
                           zFract="0.5495515"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66381"
                           xFract="0.00689464"
                           y3="4.49154"
                           yFract="0.50636036"
                           z3="26.54837"
                           zFract="0.99674167"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22724"
                           xFract="0.32380597"
                           y3="5.04142"
                           yFract="0.56835189"
                           z3="14.82353"
                           zFract="0.55654001"/>
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                           xFract="0.33664198"
                           y3="7.20544"
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                           z3="14.81453"
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                     <atom elementType="Cu"
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                           y3="4.46659"
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                           xFract="0.98202919"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.11253"
                           zFract="0.15440232"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.89874"
                           yFract="0.55226665"
                           z3="2.00914"
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                     <atom elementType="Cu"
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                           xFract="0.10564489"
                           y3="7.12208"
                           yFract="0.80291815"
                           z3="1.94463"
                           zFract="0.0730099"/>
                     <atom elementType="Cu"
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                           y3="4.96645"
                           yFract="0.55990004"
                           z3="2.0472"
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                     <atom elementType="Cu"
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                           y3="7.16571"
                           yFract="0.80783684"
                           z3="2.07514"
                           zFract="0.07790981"/>
                     <atom elementType="Cu"
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                           xFract="0.26862458"
                           y3="6.66978"
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                           z3="26.5161"
                           zFract="0.99553011"/>
                     <atom elementType="Cu"
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                           x3="5.24606"
                           xFract="0.26351262"
                           y3="4.4116"
                           yFract="0.49734821"
                           z3="0.04036"
                           zFract="0.00151529"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.99458"
                           xFract="0.02062207"
                           y3="6.55297"
                           yFract="0.7387587"
                           z3="26.40811"
                           zFract="0.9914757"/>
                     <atom elementType="Cu"
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                           x3="4.91894"
                           xFract="0.07585721"
                           y3="7.17411"
                           yFract="0.80878383"
                           z3="14.86004"
                           zFract="0.55791075"/>
                     <atom elementType="Cu"
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                           x3="3.7308"
                           xFract="0.08289316"
                           y3="4.99137"
                           yFract="0.56270943"
                           z3="14.65575"
                           zFract="0.55024081"/>
                     <atom elementType="Cu"
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                           x3="10.46849"
                           xFract="0.52547125"
                           y3="8.80984"
                           yFract="0.99319025"
                           z3="26.54759"
                           zFract="0.99671239"/>
                     <atom elementType="Cu"
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                           x3="8.8621"
                           xFract="0.82705658"
                           y3="0.67722"
                           yFract="0.07634739"
                           z3="14.87686"
                           zFract="0.55854225"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25698"
                           xFract="0.01502024"
                           y3="8.83889"
                           yFract="0.99646525"
                           z3="26.57856"
                           zFract="0.99787513"/>
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                           x3="3.77455"
                           xFract="0.3344323"
                           y3="0.60472"
                           yFract="0.068174"
                           z3="14.63376"
                           zFract="0.54941521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00308"
                           xFract="0.32683704"
                           y3="2.86734"
                           yFract="0.32325379"
                           z3="14.57892"
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                     <atom elementType="Cu"
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                           x3="3.72863"
                           xFract="0.23648428"
                           y3="2.26283"
                           yFract="0.25510346"
                           z3="12.59484"
                           zFract="0.47286526"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.45401"
                           xFract="0.23349414"
                           y3="0.10817"
                           yFract="0.0121947"
                           z3="12.61066"
                           zFract="0.47345921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4385"
                           xFract="0.9894177"
                           y3="2.25931"
                           yFract="0.25470663"
                           z3="12.53649"
                           zFract="0.47067455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.05199"
                           xFract="0.97944471"
                           y3="0.03473"
                           yFract="0.00391534"
                           z3="12.60241"
                           zFract="0.47314947"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3479"
                           xFract="0.4028139"
                           y3="3.84877"
                           yFract="0.43389674"
                           z3="10.49452"
                           zFract="0.39401008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.94914"
                           xFract="0.39180951"
                           y3="1.62127"
                           yFract="0.18277625"
                           z3="10.59407"
                           zFract="0.39774762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.86272"
                           xFract="0.16230711"
                           y3="3.81102"
                           yFract="0.42964094"
                           z3="10.55143"
                           zFract="0.39614673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50753"
                           xFract="0.16057446"
                           y3="1.4945"
                           yFract="0.16848465"
                           z3="10.47352"
                           zFract="0.39322165"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45581"
                           xFract="0.42764894"
                           y3="3.59509"
                           yFract="0.40529775"
                           z3="4.17361"
                           zFract="0.15669553"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16213"
                           xFract="0.43542214"
                           y3="1.21647"
                           yFract="0.13714053"
                           z3="4.12735"
                           zFract="0.15495873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94816"
                           xFract="0.18817598"
                           y3="3.50008"
                           yFract="0.39458666"
                           z3="4.17208"
                           zFract="0.15663809"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67604"
                           xFract="0.18886049"
                           y3="1.28456"
                           yFract="0.14481676"
                           z3="4.20156"
                           zFract="0.1577449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.43503"
                           xFract="0.11199494"
                           y3="0.4987"
                           yFract="0.05622168"
                           z3="2.09024"
                           zFract="0.07847673"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80527"
                           xFract="0.11918951"
                           y3="2.74439"
                           yFract="0.30939284"
                           z3="2.04673"
                           zFract="0.07684318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01619"
                           xFract="0.36351283"
                           y3="0.50735"
                           yFract="0.05719685"
                           z3="2.07888"
                           zFract="0.07805023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32951"
                           xFract="0.36716194"
                           y3="2.71735"
                           yFract="0.30634444"
                           z3="2.06377"
                           zFract="0.07748293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05467"
                           xFract="0.26992631"
                           y3="2.23427"
                           yFract="0.25188371"
                           z3="0.00436"
                           zFract="0.00016369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75605"
                           xFract="0.26861485"
                           y3="0.00826"
                           yFract="0.0009312"
                           z3="26.53954"
                           zFract="0.99641015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.51463"
                           xFract="0.02304424"
                           y3="2.2146"
                           yFract="0.24966618"
                           z3="0.06387"
                           zFract="0.00239796"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35853"
                           xFract="0.07307148"
                           y3="2.78877"
                           yFract="0.31439608"
                           z3="14.51998"
                           zFract="0.54514342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.08846"
                           xFract="0.07367994"
                           y3="0.57815"
                           yFract="0.06517859"
                           z3="14.63994"
                           zFract="0.54964724"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66373"
                           xFract="0.00693812"
                           y3="4.49063"
                           yFract="0.50625777"
                           z3="26.5526"
                           zFract="0.99690048"/>
                     <atom elementType="Cu"
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                           xFract="0.32411706"
                           y3="5.04638"
                           yFract="0.56891106"
                           z3="14.81951"
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                           xFract="0.33659475"
                           y3="7.20872"
                           yFract="0.81268564"
                           z3="14.80985"
                           zFract="0.5560264"/>
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                           xFract="0.23974211"
                           y3="6.66678"
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                           xFract="0.98319268"
                           y3="6.79704"
                           yFract="0.76627429"
                           z3="12.71559"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.01528"
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                     <atom elementType="Cu"
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                           y3="7.12705"
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                           z3="1.94308"
                           zFract="0.0729517"/>
                     <atom elementType="Cu"
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                           y3="4.97622"
                           yFract="0.56100147"
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                           z3="2.08479"
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                     <atom elementType="Cu"
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                           xFract="0.26884721"
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                           yFract="0.75165011"
                           z3="26.50921"
                           zFract="0.99527143"/>
                     <atom elementType="Cu"
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                           xFract="0.26441835"
                           y3="4.41067"
                           yFract="0.49724336"
                           z3="0.0432"
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                     <atom elementType="Cu"
                           id="a62"
                           x3="3.99724"
                           xFract="0.02107342"
                           y3="6.54957"
                           yFract="0.73837539"
                           z3="26.41966"
                           zFract="0.99190933"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.92438"
                           xFract="0.07631167"
                           y3="7.17547"
                           yFract="0.80893715"
                           z3="14.84893"
                           zFract="0.55749363"/>
                     <atom elementType="Cu"
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                           x3="3.7291"
                           xFract="0.08241209"
                           y3="4.99696"
                           yFract="0.56333963"
                           z3="14.65501"
                           zFract="0.55021303"/>
                     <atom elementType="Cu"
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                           x3="10.47103"
                           xFract="0.5255118"
                           y3="8.81352"
                           yFract="0.99360512"
                           z3="26.55851"
                           zFract="0.99712237"/>
                     <atom elementType="Cu"
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                           x3="8.86173"
                           xFract="0.82695676"
                           y3="0.67835"
                           yFract="0.07647478"
                           z3="14.86608"
                           zFract="0.55813752"/>
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               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25152"
                           xFract="0.01499448"
                           y3="8.82989"
                           yFract="0.99545062"
                           z3="26.57934"
                           zFract="0.99790442"/>
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                           x3="3.76296"
                           xFract="0.33353862"
                           y3="0.6005"
                           yFract="0.06769825"
                           z3="14.63694"
                           zFract="0.5495346"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01129"
                           xFract="0.32719499"
                           y3="2.87521"
                           yFract="0.32414102"
                           z3="14.59306"
                           zFract="0.54788716"/>
                     <atom elementType="Cu"
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                           x3="3.73022"
                           xFract="0.23725393"
                           y3="2.25193"
                           yFract="0.25387464"
                           z3="12.59961"
                           zFract="0.47304435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.44688"
                           xFract="0.23282169"
                           y3="0.10775"
                           yFract="0.01214735"
                           z3="12.61953"
                           zFract="0.47379223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43524"
                           xFract="0.98870034"
                           y3="2.26639"
                           yFract="0.25550481"
                           z3="12.55395"
                           zFract="0.47133007"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.05626"
                           xFract="0.98035877"
                           y3="0.02591"
                           yFract="0.002921"
                           z3="12.60447"
                           zFract="0.47322681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.35527"
                           xFract="0.40410447"
                           y3="3.83864"
                           yFract="0.43275472"
                           z3="10.49308"
                           zFract="0.39395602"/>
                     <atom elementType="Cu"
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                           x3="4.94122"
                           xFract="0.39085588"
                           y3="1.62447"
                           yFract="0.18313701"
                           z3="10.60789"
                           zFract="0.39826648"/>
                     <atom elementType="Cu"
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                           x3="3.87095"
                           xFract="0.16305087"
                           y3="3.81208"
                           yFract="0.42976044"
                           z3="10.5544"
                           zFract="0.39625824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50434"
                           xFract="0.16024216"
                           y3="1.49487"
                           yFract="0.16852637"
                           z3="10.46943"
                           zFract="0.39306809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45528"
                           xFract="0.42744556"
                           y3="3.59778"
                           yFract="0.40560101"
                           z3="4.17908"
                           zFract="0.1569009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16494"
                           xFract="0.43575286"
                           y3="1.21547"
                           yFract="0.1370278"
                           z3="4.12734"
                           zFract="0.15495836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9440"
                           xFract="0.18737694"
                           y3="3.50705"
                           yFract="0.39537243"
                           z3="4.16155"
                           zFract="0.15624275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68306"
                           xFract="0.18917271"
                           y3="1.29118"
                           yFract="0.14556307"
                           z3="4.20307"
                           zFract="0.15780159"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44217"
                           xFract="0.11315369"
                           y3="0.49051"
                           yFract="0.05529837"
                           z3="2.08893"
                           zFract="0.07842755"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80736"
                           xFract="0.11888005"
                           y3="2.7535"
                           yFract="0.31041987"
                           z3="2.0408"
                           zFract="0.07662054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01073"
                           xFract="0.36261224"
                           y3="0.51387"
                           yFract="0.05793189"
                           z3="2.07518"
                           zFract="0.07791131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31398"
                           xFract="0.36560061"
                           y3="2.71815"
                           yFract="0.30643463"
                           z3="2.05753"
                           zFract="0.07724866"/>
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                           id="a28"
                           x3="4.04993"
                           xFract="0.27019575"
                           y3="2.22128"
                           yFract="0.25041926"
                           z3="26.63406"
                           zFract="0.99995885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76358"
                           xFract="0.26956141"
                           y3="0.00451"
                           yFract="0.00050844"
                           z3="26.54428"
                           zFract="0.99658811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52377"
                           xFract="0.02415926"
                           y3="2.21065"
                           yFract="0.24922087"
                           z3="0.06437"
                           zFract="0.00241673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36204"
                           xFract="0.07340854"
                           y3="2.78887"
                           yFract="0.31440736"
                           z3="14.5440"
                           zFract="0.54604523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.09418"
                           xFract="0.0747102"
                           y3="0.56978"
                           yFract="0.06423499"
                           z3="14.64266"
                           zFract="0.54974936"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66352"
                           xFract="0.00699315"
                           y3="4.48929"
                           yFract="0.5061067"
                           z3="26.5570"
                           zFract="0.99706568"/>
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                           xFract="0.32448354"
                           y3="5.05131"
                           yFract="0.56946685"
                           z3="14.81516"
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                           xFract="0.3364756"
                           y3="7.21241"
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                           xFract="0.23838441"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.55227229"
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                           y3="7.13254"
                           yFract="0.80409737"
                           z3="1.94182"
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                     <atom elementType="Cu"
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                           y3="4.9862"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.2690709"
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                           y3="4.40969"
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                           z3="0.04511"
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                     <atom elementType="Cu"
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                           x3="3.99998"
                           xFract="0.02150215"
                           y3="6.54671"
                           yFract="0.73805297"
                           z3="26.43128"
                           zFract="0.9923456"/>
                     <atom elementType="Cu"
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                           x3="4.93029"
                           xFract="0.07677426"
                           y3="7.1775"
                           yFract="0.809166"
                           z3="14.83768"
                           zFract="0.55707126"/>
                     <atom elementType="Cu"
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                           x3="3.72675"
                           xFract="0.0818529"
                           y3="5.00281"
                           yFract="0.56399913"
                           z3="14.65447"
                           zFract="0.55019276"/>
                     <atom elementType="Cu"
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                           x3="10.47313"
                           xFract="0.52546543"
                           y3="8.81798"
                           yFract="0.99410793"
                           z3="26.56959"
                           zFract="0.99753836"/>
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                           x3="8.86127"
                           xFract="0.82687126"
                           y3="0.67907"
                           yFract="0.07655595"
                           z3="14.85514"
                           zFract="0.55772679"/>
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               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.24632"
                           xFract="0.01498678"
                           y3="8.82102"
                           yFract="0.99445065"
                           z3="26.58038"
                           zFract="0.99794346"/>
                     <atom elementType="Cu"
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                           x3="3.75097"
                           xFract="0.3325884"
                           y3="0.59659"
                           yFract="0.06725745"
                           z3="14.6407"
                           zFract="0.54967577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01957"
                           xFract="0.32759134"
                           y3="2.88252"
                           yFract="0.32496513"
                           z3="14.60758"
                           zFract="0.5484323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73182"
                           xFract="0.23801216"
                           y3="2.24125"
                           yFract="0.25267061"
                           z3="12.60425"
                           zFract="0.47321855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43966"
                           xFract="0.23218048"
                           y3="0.10662"
                           yFract="0.01201996"
                           z3="12.62807"
                           zFract="0.47411286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43138"
                           xFract="0.98793791"
                           y3="2.27323"
                           yFract="0.25627592"
                           z3="12.57084"
                           zFract="0.47196419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.06109"
                           xFract="0.9812965"
                           y3="0.01764"
                           yFract="0.00198867"
                           z3="12.60667"
                           zFract="0.47330941"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36245"
                           xFract="0.40541594"
                           y3="3.82781"
                           yFract="0.43153378"
                           z3="10.49145"
                           zFract="0.39389482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.93445"
                           xFract="0.39005962"
                           y3="1.62687"
                           yFract="0.18340758"
                           z3="10.62064"
                           zFract="0.39874518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.87856"
                           xFract="0.16373749"
                           y3="3.81308"
                           yFract="0.42987317"
                           z3="10.5569"
                           zFract="0.3963521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50115"
                           xFract="0.15989914"
                           y3="1.49543"
                           yFract="0.1685895"
                           z3="10.4653"
                           zFract="0.39291303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4550"
                           xFract="0.42729252"
                           y3="3.60001"
                           yFract="0.40585242"
                           z3="4.18437"
                           zFract="0.15709951"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16842"
                           xFract="0.43608022"
                           y3="1.21569"
                           yFract="0.1370526"
                           z3="4.12766"
                           zFract="0.15497037"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93986"
                           xFract="0.18657478"
                           y3="3.51411"
                           yFract="0.39616835"
                           z3="4.15109"
                           zFract="0.15585003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68957"
                           xFract="0.18941316"
                           y3="1.29819"
                           yFract="0.14635336"
                           z3="4.20413"
                           zFract="0.15784139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44898"
                           xFract="0.11424753"
                           y3="0.4829"
                           yFract="0.05444044"
                           z3="2.08724"
                           zFract="0.0783641"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80875"
                           xFract="0.11851127"
                           y3="2.76245"
                           yFract="0.31142886"
                           z3="2.03555"
                           zFract="0.07642343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00504"
                           xFract="0.36169257"
                           y3="0.52033"
                           yFract="0.05866017"
                           z3="2.07103"
                           zFract="0.0777555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29854"
                           xFract="0.36404187"
                           y3="2.71906"
                           yFract="0.30653722"
                           z3="2.05206"
                           zFract="0.07704329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04507"
                           xFract="0.27046813"
                           y3="2.20803"
                           yFract="0.24892551"
                           z3="26.62833"
                           zFract="0.99974372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77096"
                           xFract="0.27050177"
                           y3="0.00061"
                           yFract="0.00006877"
                           z3="26.54939"
                           zFract="0.99677997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53224"
                           xFract="0.02521619"
                           y3="2.20657"
                           yFract="0.24876091"
                           z3="0.06463"
                           zFract="0.00242649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.3661"
                           xFract="0.07377731"
                           y3="2.78936"
                           yFract="0.3144626"
                           z3="14.56871"
                           zFract="0.54697295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10022"
                           xFract="0.0757717"
                           y3="0.56141"
                           yFract="0.06329138"
                           z3="14.64557"
                           zFract="0.54985861"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66321"
                           xFract="0.00706322"
                           y3="4.48751"
                           yFract="0.50590603"
                           z3="26.56154"
                           zFract="0.99723613"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2470"
                           xFract="0.32490151"
                           y3="5.05621"
                           yFract="0.57001926"
                           z3="14.81047"
                           zFract="0.55604968"/>
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                           xFract="0.33628426"
                           y3="7.21648"
                           yFract="0.81356047"
                           z3="14.79988"
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                     <atom elementType="Cu"
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                           xFract="0.23704277"
                           y3="6.6855"
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                           y3="4.4722"
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                           y3="6.77967"
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                           zFract="0.47700415"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.89979"
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                           z3="2.02903"
                           zFract="0.07617864"/>
                     <atom elementType="Cu"
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                           y3="7.13852"
                           yFract="0.80477154"
                           z3="1.94089"
                           zFract="0.07286948"/>
                     <atom elementType="Cu"
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                           y3="4.99628"
                           yFract="0.56326296"
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                     <atom elementType="Cu"
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                           y3="7.17217"
                           yFract="0.80856512"
                           z3="2.10229"
                           zFract="0.07892914"/>
                     <atom elementType="Cu"
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                           xFract="0.26929703"
                           y3="6.66199"
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                     <atom elementType="Cu"
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                           xFract="0.26623173"
                           y3="4.40862"
                           yFract="0.49701225"
                           z3="0.04614"
                           zFract="0.0017323"/>
                     <atom elementType="Cu"
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                           x3="4.00276"
                           xFract="0.0219049"
                           y3="6.54438"
                           yFract="0.73779029"
                           z3="26.44292"
                           zFract="0.99278262"/>
                     <atom elementType="Cu"
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                           x3="4.93661"
                           xFract="0.0772391"
                           y3="7.1802"
                           yFract="0.80947039"
                           z3="14.82633"
                           zFract="0.55664513"/>
                     <atom elementType="Cu"
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                           x3="3.7238"
                           xFract="0.08122329"
                           y3="5.00887"
                           yFract="0.56468232"
                           z3="14.65412"
                           zFract="0.55017962"/>
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                           x3="10.47475"
                           xFract="0.5253333"
                           y3="8.82313"
                           yFract="0.99468852"
                           z3="26.58077"
                           zFract="0.99795811"/>
                     <atom elementType="Cu"
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                           x3="8.86074"
                           xFract="0.82680148"
                           y3="0.67939"
                           yFract="0.07659203"
                           z3="14.84408"
                           zFract="0.55731154"/>
                     <atom elementType="Cu"
                           id="a67"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.24141"
                           xFract="0.01499612"
                           y3="8.81235"
                           yFract="0.99347322"
                           z3="26.58166"
                           zFract="0.99799152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.7387"
                           xFract="0.33159168"
                           y3="0.59302"
                           yFract="0.06685498"
                           z3="14.64504"
                           zFract="0.54983871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02782"
                           xFract="0.32801745"
                           y3="2.88925"
                           yFract="0.32572384"
                           z3="14.62236"
                           zFract="0.54898721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73336"
                           xFract="0.23874592"
                           y3="2.2309"
                           yFract="0.25150379"
                           z3="12.60888"
                           zFract="0.47339238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43237"
                           xFract="0.23157189"
                           y3="0.10479"
                           yFract="0.01181365"
                           z3="12.63615"
                           zFract="0.47441622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.42699"
                           xFract="0.98714291"
                           y3="2.27973"
                           yFract="0.25700871"
                           z3="12.58713"
                           zFract="0.47257579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.06639"
                           xFract="0.98224517"
                           y3="0.00999"
                           yFract="0.00112624"
                           z3="12.60898"
                           zFract="0.47339614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36939"
                           xFract="0.40673949"
                           y3="3.81635"
                           yFract="0.43024182"
                           z3="10.48965"
                           zFract="0.39382724"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.92888"
                           xFract="0.389429"
                           y3="1.62841"
                           yFract="0.18358119"
                           z3="10.63219"
                           zFract="0.39917881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8855"
                           xFract="0.16436207"
                           y3="3.81402"
                           yFract="0.42997915"
                           z3="10.55892"
                           zFract="0.39642794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49798"
                           xFract="0.15954906"
                           y3="1.49615"
                           yFract="0.16867067"
                           z3="10.46122"
                           zFract="0.39275985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45495"
                           xFract="0.42718843"
                           y3="3.60177"
                           yFract="0.40605083"
                           z3="4.18941"
                           zFract="0.15728873"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17253"
                           xFract="0.43639919"
                           y3="1.21715"
                           yFract="0.13721719"
                           z3="4.12828"
                           zFract="0.15499365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9358"
                           xFract="0.18577874"
                           y3="3.5212"
                           yFract="0.39696765"
                           z3="4.14082"
                           zFract="0.15546445"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69552"
                           xFract="0.18957751"
                           y3="1.30558"
                           yFract="0.14718648"
                           z3="4.20475"
                           zFract="0.15786466"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45539"
                           xFract="0.11526455"
                           y3="0.47596"
                           yFract="0.05365805"
                           z3="2.08519"
                           zFract="0.07828713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80937"
                           xFract="0.1180797"
                           y3="2.77118"
                           yFract="0.31241305"
                           z3="2.03098"
                           zFract="0.07625185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99916"
                           xFract="0.36075999"
                           y3="0.52669"
                           yFract="0.05937717"
                           z3="2.06649"
                           zFract="0.07758505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28339"
                           xFract="0.36250467"
                           y3="2.72009"
                           yFract="0.30665334"
                           z3="2.04733"
                           zFract="0.0768657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04017"
                           xFract="0.2707462"
                           y3="2.19461"
                           yFract="0.24741258"
                           z3="26.62234"
                           zFract="0.99951883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.89938"
                           xFract="0.27143433"
                           y3="8.86675"
                           yFract="0.99960608"
                           z3="26.55482"
                           zFract="0.99698383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53994"
                           xFract="0.02620584"
                           y3="2.20235"
                           yFract="0.24828516"
                           z3="0.06465"
                           zFract="0.00242724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37071"
                           xFract="0.07417892"
                           y3="2.79022"
                           yFract="0.31455955"
                           z3="14.59395"
                           zFract="0.54792057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10651"
                           xFract="0.07685254"
                           y3="0.55313"
                           yFract="0.06235792"
                           z3="14.64871"
                           zFract="0.5499765"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66284"
                           xFract="0.00715224"
                           y3="4.48529"
                           yFract="0.50565576"
                           z3="26.56623"
                           zFract="0.99741221"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25456"
                           xFract="0.32536623"
                           y3="5.06106"
                           yFract="0.57056603"
                           z3="14.80543"
                           zFract="0.55586045"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.61069"
                           xFract="0.33602298"
                           y3="7.22089"
                           yFract="0.81405764"
                           z3="14.79467"
                           zFract="0.55545648"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.2799"
                           xFract="0.23573567"
                           y3="6.69504"
                           yFract="0.75477517"
                           z3="12.67356"
                           zFract="0.47582075"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.03678"
                           xFract="0.23955197"
                           y3="4.47419"
                           yFract="0.50440438"
                           z3="12.65176"
                           zFract="0.47500228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.01419"
                           xFract="0.98663627"
                           y3="6.76988"
                           yFract="0.76321237"
                           z3="12.69941"
                           zFract="0.47679127"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.63412"
                           xFract="0.97987651"
                           y3="4.49945"
                           yFract="0.5072521"
                           z3="12.57266"
                           zFract="0.47203252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.87102"
                           xFract="0.40488499"
                           y3="8.1822"
                           yFract="0.92243233"
                           z3="10.49598"
                           zFract="0.39406489"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.56568"
                           xFract="0.40289264"
                           y3="5.95663"
                           yFract="0.67152943"
                           z3="10.60555"
                           zFract="0.39817863"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.31806"
                           xFract="0.15952779"
                           y3="8.1131"
                           yFract="0.91464224"
                           z3="10.55475"
                           zFract="0.39627138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.09737"
                           xFract="0.15374627"
                           y3="6.10137"
                           yFract="0.68784691"
                           z3="10.57588"
                           zFract="0.39706469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.13788"
                           xFract="0.44141696"
                           y3="7.99632"
                           yFract="0.90147688"
                           z3="4.15139"
                           zFract="0.1558613"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.68609"
                           xFract="0.42111402"
                           y3="5.84193"
                           yFract="0.65859856"
                           z3="4.11036"
                           zFract="0.15432085"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.50046"
                           xFract="0.18265715"
                           y3="8.0187"
                           yFract="0.90399992"
                           z3="4.12457"
                           zFract="0.15485436"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.20387"
                           xFract="0.18311656"
                           y3="5.76479"
                           yFract="0.64990207"
                           z3="4.16757"
                           zFract="0.15646877"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.97736"
                           xFract="0.11203072"
                           y3="4.90151"
                           yFract="0.55257893"
                           z3="2.03645"
                           zFract="0.07645722"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.19323"
                           xFract="0.10428113"
                           y3="7.14494"
                           yFract="0.80549531"
                           z3="1.94031"
                           zFract="0.07284771"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.45682"
                           xFract="0.34819675"
                           y3="5.00636"
                           yFract="0.56439935"
                           z3="2.03706"
                           zFract="0.07648012"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.83896"
                           xFract="0.36091944"
                           y3="7.17459"
                           yFract="0.80883794"
                           z3="2.10988"
                           zFract="0.0792141"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.60531"
                           xFract="0.26952993"
                           y3="6.65914"
                           yFract="0.75072793"
                           z3="26.49096"
                           zFract="0.99458625"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.2807"
                           xFract="0.26712854"
                           y3="4.40745"
                           yFract="0.49688035"
                           z3="0.0463"
                           zFract="0.0017383"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.00557"
                           xFract="0.02228241"
                           y3="6.54255"
                           yFract="0.73758398"
                           z3="26.45451"
                           zFract="0.99321776"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.9433"
                           xFract="0.07770343"
                           y3="7.18355"
                           yFract="0.80984806"
                           z3="14.81493"
                           zFract="0.55621713"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.72032"
                           xFract="0.08053179"
                           y3="5.01511"
                           yFract="0.56538579"
                           z3="14.65397"
                           zFract="0.55017399"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.47588"
                           xFract="0.5251212"
                           y3="8.82885"
                           yFract="0.99533337"
                           z3="26.59196"
                           zFract="0.99837823"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.86017"
                           xFract="0.82674977"
                           y3="0.67932"
                           yFract="0.07658414"
                           z3="14.83291"
                           zFract="0.55689217"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.13687"
                           xFract="0.83014648"
                           y3="2.83037"
                           yFract="0.31908592"
                           z3="14.70133"
                           zFract="0.55195209"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.83153"
                           xFract="0.73299103"
                           y3="2.29304"
                           yFract="0.25850923"
                           z3="12.62325"
                           zFract="0.47393189"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.54961"
                           xFract="0.73376606"
                           y3="0.05894"
                           yFract="0.00664469"
                           z3="12.8376"
                           zFract="0.48197953"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.33091"
                           xFract="0.49404772"
                           y3="2.20081"
                           yFract="0.24811155"
                           z3="12.55568"
                           zFract="0.47139502"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="5.00555"
                           xFract="0.4880918"
                           y3="0.01088"
                           yFract="0.00122657"
                           z3="12.68396"
                           zFract="0.47621121"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.50218"
                           xFract="0.91313271"
                           y3="3.72294"
                           yFract="0.41971111"
                           z3="10.40573"
                           zFract="0.39067652"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.29566"
                           xFract="0.91726992"
                           y3="1.55979"
                           yFract="0.17584522"
                           z3="10.45084"
                           zFract="0.39237014"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.90121"
                           xFract="0.65496946"
                           y3="3.79787"
                           yFract="0.42815845"
                           z3="10.44118"
                           zFract="0.39200746"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.71115"
                           xFract="0.6635152"
                           y3="1.58502"
                           yFract="0.17868956"
                           z3="10.49733"
                           zFract="0.39411558"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45512"
                           xFract="0.42713401"
                           y3="3.60303"
                           yFract="0.40619288"
                           z3="4.19411"
                           zFract="0.15746519"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.43670294"
                           y3="1.21985"
                           yFract="0.13752158"
                           z3="4.12917"
                           zFract="0.15502706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93188"
                           xFract="0.18499975"
                           y3="3.52823"
                           yFract="0.39776019"
                           z3="4.13085"
                           zFract="0.15509014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70085"
                           xFract="0.18966273"
                           y3="1.3133"
                           yFract="0.1480568"
                           z3="4.20491"
                           zFract="0.15787067"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.46134"
                           xFract="0.11619495"
                           y3="0.46976"
                           yFract="0.05295908"
                           z3="2.0828"
                           zFract="0.0781974"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80914"
                           xFract="0.11758094"
                           y3="2.77963"
                           yFract="0.31336567"
                           z3="2.02707"
                           zFract="0.07610505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99316"
                           xFract="0.35982245"
                           y3="0.53293"
                           yFract="0.06008065"
                           z3="2.06166"
                           zFract="0.07740371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26872"
                           xFract="0.36100533"
                           y3="2.72128"
                           yFract="0.3067875"
                           z3="2.04333"
                           zFract="0.07671553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03528"
                           xFract="0.27102749"
                           y3="2.18115"
                           yFract="0.24589515"
                           z3="26.6161"
                           zFract="0.99928455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.90631"
                           xFract="0.27235725"
                           y3="8.86238"
                           yFract="0.99911343"
                           z3="26.56051"
                           zFract="0.99719746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54679"
                           xFract="0.02712038"
                           y3="2.19799"
                           yFract="0.24779363"
                           z3="0.06444"
                           zFract="0.00241936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37584"
                           xFract="0.07461213"
                           y3="2.79142"
                           yFract="0.31469483"
                           z3="14.61958"
                           zFract="0.54888283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.11297"
                           xFract="0.07794095"
                           y3="0.54501"
                           yFract="0.0614425"
                           z3="14.65212"
                           zFract="0.55010453"/>
                     <atom elementType="Cu"
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                           x3="2.66244"
                           xFract="0.00726312"
                           y3="4.48263"
                           yFract="0.50535588"
                           z3="26.57107"
                           zFract="0.99759393"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26248"
                           xFract="0.32586834"
                           y3="5.06587"
                           yFract="0.5711083"
                           z3="14.80006"
                           zFract="0.55565884"/>
                     <atom elementType="Cu"
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                           x3="7.61002"
                           xFract="0.33569264"
                           y3="7.22559"
                           yFract="0.8145875"
                           z3="14.78935"
                           zFract="0.55525674"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.23448062"
                           y3="6.70454"
                           yFract="0.75584616"
                           z3="12.67186"
                           zFract="0.47575693"/>
                     <atom elementType="Cu"
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                           x3="5.03371"
                           xFract="0.23914063"
                           y3="4.47617"
                           yFract="0.5046276"
                           z3="12.64855"
                           zFract="0.47488177"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.0193"
                           xFract="0.98772309"
                           y3="6.75945"
                           yFract="0.76203652"
                           z3="12.69352"
                           zFract="0.47657014"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.6287"
                           xFract="0.97942344"
                           y3="4.4981"
                           yFract="0.50709991"
                           z3="12.57731"
                           zFract="0.47220711"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.86882"
                           xFract="0.40455859"
                           y3="8.18418"
                           yFract="0.92265555"
                           z3="10.50077"
                           zFract="0.39424473"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.56659"
                           xFract="0.40305251"
                           y3="5.95537"
                           yFract="0.67138738"
                           z3="10.59967"
                           zFract="0.39795787"/>
                     <atom elementType="Cu"
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                           xFract="0.15951425"
                           y3="8.10998"
                           yFract="0.91429051"
                           z3="10.55032"
                           zFract="0.39610506"/>
                     <atom elementType="Cu"
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                           xFract="0.15317137"
                           y3="6.10471"
                           yFract="0.68822345"
                           z3="10.57253"
                           zFract="0.39693892"/>
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.44114038"
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                           yFract="0.90164148"
                           z3="4.14576"
                           zFract="0.15564992"/>
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                           xFract="0.42031092"
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                           yFract="0.65878908"
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                           xFract="0.18375305"
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                           yFract="0.90396385"
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                           xFract="0.18358137"
                           y3="5.76756"
                           yFract="0.65021435"
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                           zFract="0.15644098"/>
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                           y3="4.9040"
                           yFract="0.55285964"
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                           xFract="0.10395765"
                           y3="7.15177"
                           yFract="0.8062653"
                           z3="1.94011"
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                           xFract="0.34870579"
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                           yFract="0.56552333"
                           z3="2.03577"
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                           y3="7.17716"
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                           xFract="0.26976985"
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                           xFract="0.02263341"
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                           xFract="0.07816488"
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                           yFract="0.81029788"
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                           xFract="0.0797861"
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                           yFract="0.56610392"
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                           xFract="0.5248324"
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                           xFract="0.82671738"
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                           xFract="0.49420817"
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                           xFract="0.48744679"
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                           xFract="0.91345648"
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                           xFract="0.91783509"
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                           z3="10.44201"
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                           xFract="0.66358868"
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                           z3="10.49579"
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                           xFract="0.75000032"
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                     <bond atomRefs2="a127 a128" order="S"/>
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.23255"
                           xFract="0.01506286"
                           y3="8.79582"
                           yFract="0.99160969"
                           z3="26.58493"
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                           xFract="0.32950327"
                           y3="0.58708"
                           yFract="0.06618533"
                           z3="14.65548"
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                           xFract="0.32892798"
                           y3="2.9010"
                           yFract="0.3270485"
                           z3="14.65225"
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                     <atom elementType="Cu"
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                           xFract="0.2400826"
                           y3="2.21169"
                           yFract="0.24933812"
                           z3="12.61864"
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                     <atom elementType="Cu"
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                           xFract="0.23044634"
                           y3="0.09921"
                           yFract="0.01118459"
                           z3="12.65053"
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                           xFract="0.9855055"
                           y3="2.29151"
                           yFract="0.25833675"
                           z3="12.61779"
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                           x3="15.19925"
                           xFract="0.98412135"
                           y3="8.86708"
                           yFract="0.99964329"
                           z3="12.61383"
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                           xFract="0.40938203"
                           y3="3.7919"
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                           z3="10.4855"
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                           y3="1.62886"
                           yFract="0.18363192"
                           z3="10.65133"
                           zFract="0.39989741"/>
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                           xFract="0.16540783"
                           y3="3.81575"
                           yFract="0.43017418"
                           z3="10.56149"
                           zFract="0.39652443"/>
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                           xFract="0.15884209"
                           y3="1.49804"
                           yFract="0.16888374"
                           z3="10.45347"
                           zFract="0.39246888"/>
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                           y3="0.73919"
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                           z3="8.36295"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           y3="3.60378"
                           yFract="0.40627743"
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                           zFract="0.15762663"/>
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                           x3="5.18234"
                           xFract="0.43698438"
                           y3="1.22376"
                           yFract="0.13796238"
                           z3="4.1303"
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                           x3="3.92815"
                           xFract="0.18424608"
                           y3="3.53514"
                           yFract="0.3985392"
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                           x3="2.70555"
                           xFract="0.18966953"
                           y3="1.32132"
                           yFract="0.14896095"
                           z3="4.20461"
                           zFract="0.15785941"/>
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                           xFract="0.1170129"
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                           yFract="0.31428109"
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                           x3="3.98709"
                           xFract="0.35888654"
                           y3="0.53902"
                           yFract="0.06076721"
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                           zFract="0.07721449"/>
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                           x3="5.25468"
                           xFract="0.3595579"
                           y3="2.72264"
                           yFract="0.30694082"
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                           x3="4.03049"
                           xFract="0.27131516"
                           y3="2.16775"
                           yFract="0.24438448"
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                           zFract="0.99904089"/>
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                           x3="7.91293"
                           xFract="0.27326626"
                           y3="8.85772"
                           yFract="0.99858807"
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                           zFract="0.99741897"/>
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                           xFract="0.02795469"
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                           y3="2.79293"
                           yFract="0.31486507"
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                           yFract="0.06055639"
                           z3="14.65582"
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                           yFract="0.50500752"
                           z3="26.57605"
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                           xFract="0.32640314"
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                           xFract="0.33529743"
                           y3="7.23054"
                           yFract="0.81514555"
                           z3="14.78397"
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                           xFract="0.23329568"
                           y3="6.71387"
                           yFract="0.756898"
                           z3="12.67058"
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                           xFract="0.23873909"
                           y3="4.47808"
                           yFract="0.50484293"
                           z3="12.64507"
                           zFract="0.47475111"/>
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                           xFract="0.98875849"
                           y3="6.74846"
                           yFract="0.76079755"
                           z3="12.68744"
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                           xFract="0.97904304"
                           y3="4.4965"
                           yFract="0.50691953"
                           z3="12.58212"
                           zFract="0.47238769"/>
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                           xFract="0.40424409"
                           y3="8.18607"
                           yFract="0.92286863"
                           z3="10.50564"
                           zFract="0.39442757"/>
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                           xFract="0.40326828"
                           y3="5.9544"
                           yFract="0.67127803"
                           z3="10.5934"
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                           xFract="0.15950536"
                           y3="8.10799"
                           yFract="0.91406616"
                           z3="10.5456"
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                           xFract="0.15261722"
                           y3="6.10666"
                           yFract="0.68844328"
                           z3="10.5688"
                           zFract="0.39679888"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.33333355"
                           y3="5.17431"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
                           y3="6.65268"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.44085721"
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                           yFract="0.90172941"
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                           xFract="0.41961205"
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                           yFract="0.6589176"
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                           xFract="0.18480126"
                           y3="8.01804"
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                           xFract="0.18398025"
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                           yFract="0.55323393"
                           z3="2.05177"
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                           yFract="0.80943657"
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                           xFract="0.27001819"
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                           yFract="0.75005602"
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                           xFract="0.26888277"
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                           xFract="0.02295838"
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                     <bond atomRefs2="a111 a112" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;;;s4s8;s4s8s9;s4s5s9;s11;s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;;s1;s24s25;s2s3s4;s2s5s31;s28;s3;s34;s34s35;s3s4s8s10s34s36;s7;s6s38;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s1s29;s27s56s58;s1s33s60;s34s35s36;s3s31s34s37s63;s29;;s6s66;s6s67;s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;s6s39;s6s72;s8s41s68s72s73;s8s68s70s73s74;s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85;s21s26s27s87;s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;s89s90s91;;s27s61s89s92;s3s34s66s67s68s70;s2s3s66s69s71s95;s60;s39s67;s38s98;s38s39s98s99;s6s39s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s95s101;s7s38;s38s39s72s100s104;s40s100;s40s41s72s74s100s101s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s104s105s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s59s119s120;s84s91s117s119s120s121;s116s121s122;s65;s91s92s120s122;s29s60s65s97s124;s35s98s99s100s102;s34s35s67s95s98s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22865"
                           xFract="0.01511951"
                           y3="8.78806"
                           yFract="0.99073485"
                           z3="26.58687"
                           zFract="0.99818713"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.70158"
                           xFract="0.32843372"
                           y3="0.58475"
                           yFract="0.06592265"
                           z3="14.66154"
                           zFract="0.5504582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05163"
                           xFract="0.32939566"
                           y3="2.90604"
                           yFract="0.32761669"
                           z3="14.66718"
                           zFract="0.55066995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73688"
                           xFract="0.24066113"
                           y3="2.20302"
                           yFract="0.2483607"
                           z3="12.62397"
                           zFract="0.47395893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.41024"
                           xFract="0.22993269"
                           y3="0.09554"
                           yFract="0.01077084"
                           z3="12.65663"
                           zFract="0.47518513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.41165"
                           xFract="0.98469148"
                           y3="2.29665"
                           yFract="0.25891621"
                           z3="12.63216"
                           zFract="0.47426641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.20538"
                           xFract="0.98502366"
                           y3="8.86169"
                           yFract="0.99903564"
                           z3="12.6163"
                           zFract="0.47367096"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38825"
                           xFract="0.41068168"
                           y3="3.77908"
                           yFract="0.42604013"
                           z3="10.48318"
                           zFract="0.39358433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.91949"
                           xFract="0.38855"
                           y3="1.62774"
                           yFract="0.18350566"
                           z3="10.65875"
                           zFract="0.40017599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90192"
                           xFract="0.16582428"
                           y3="3.81652"
                           yFract="0.43026099"
                           z3="10.56204"
                           zFract="0.39654508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48891"
                           xFract="0.15849161"
                           y3="1.4992"
                           yFract="0.16901451"
                           z3="10.44992"
                           zFract="0.3923356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45601"
                           xFract="0.4271634"
                           y3="3.60405"
                           yFract="0.40630787"
                           z3="4.20226"
                           zFract="0.15777118"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18788"
                           xFract="0.43723835"
                           y3="1.22885"
                           yFract="0.13853621"
                           z3="4.13164"
                           zFract="0.1551198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92466"
                           xFract="0.18352655"
                           y3="3.54186"
                           yFract="0.39929679"
                           z3="4.11229"
                           zFract="0.15439331"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70958"
                           xFract="0.18959682"
                           y3="1.32959"
                           yFract="0.14989328"
                           z3="4.20386"
                           zFract="0.15783125"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47163"
                           xFract="0.11776158"
                           y3="0.45979"
                           yFract="0.0518351"
                           z3="2.07719"
                           zFract="0.07798678"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80595"
                           xFract="0.11637549"
                           y3="2.79549"
                           yFract="0.31515367"
                           z3="2.0212"
                           zFract="0.07588467"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9810"
                           xFract="0.35795826"
                           y3="0.54494"
                           yFract="0.06143461"
                           z3="2.05147"
                           zFract="0.07702114"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24144"
                           xFract="0.35817844"
                           y3="2.72418"
                           yFract="0.30711443"
                           z3="2.03734"
                           zFract="0.07649063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02584"
                           xFract="0.27160749"
                           y3="2.15451"
                           yFract="0.24289185"
                           z3="26.60289"
                           zFract="0.99878859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.9192"
                           xFract="0.27416194"
                           y3="8.85269"
                           yFract="0.99802101"
                           z3="26.57247"
                           zFract="0.99764649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.55767"
                           xFract="0.02870291"
                           y3="2.18876"
                           yFract="0.24675307"
                           z3="0.06334"
                           zFract="0.00237806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38756"
                           xFract="0.07557037"
                           y3="2.79472"
                           yFract="0.31506686"
                           z3="14.6715"
                           zFract="0.55083214"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1261"
                           xFract="0.08008981"
                           y3="0.52963"
                           yFract="0.05970862"
                           z3="14.65988"
                           zFract="0.55039587"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66173"
                           xFract="0.00756583"
                           y3="4.47603"
                           yFract="0.50461182"
                           z3="26.58117"
                           zFract="0.99797312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27914"
                           xFract="0.32696279"
                           y3="5.07531"
                           yFract="0.57217253"
                           z3="14.78829"
                           zFract="0.55521694"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.60712"
                           xFract="0.33483962"
                           y3="7.2357"
                           yFract="0.81572727"
                           z3="14.77856"
                           zFract="0.55485164"/>
                     <atom elementType="Cu"
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                           xFract="0.23219528"
                           y3="6.72293"
                           yFract="0.75791939"
                           z3="12.66965"
                           zFract="0.47567395"/>
                     <atom elementType="Cu"
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                           xFract="0.23835197"
                           y3="4.47989"
                           yFract="0.50504698"
                           z3="12.64139"
                           zFract="0.47461295"/>
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                           x3="14.02692"
                           xFract="0.98973308"
                           y3="6.73699"
                           yFract="0.75950446"
                           z3="12.68121"
                           zFract="0.47610797"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.6197"
                           xFract="0.97873978"
                           y3="4.49464"
                           yFract="0.50670984"
                           z3="12.58709"
                           zFract="0.47257429"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.40394151"
                           y3="8.18787"
                           yFract="0.92307155"
                           z3="10.51053"
                           zFract="0.39461117"/>
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                           xFract="0.4035362"
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                     <atom elementType="Cu"
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                           xFract="0.15949999"
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                           yFract="0.91397146"
                           z3="10.54061"
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                     <atom elementType="Cu"
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                           x3="5.08383"
                           xFract="0.15209626"
                           y3="6.10719"
                           yFract="0.68850303"
                           z3="10.56469"
                           zFract="0.39664457"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.4405723"
                           y3="7.99873"
                           yFract="0.90174858"
                           z3="4.1347"
                           zFract="0.15523468"/>
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                           xFract="0.4190307"
                           y3="5.84527"
                           yFract="0.6589751"
                           z3="4.0858"
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                           xFract="0.18579142"
                           y3="8.01776"
                           yFract="0.90389395"
                           z3="4.13684"
                           zFract="0.15531503"/>
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                           xFract="0.18430792"
                           y3="5.77426"
                           yFract="0.65096968"
                           z3="4.16486"
                           zFract="0.15636702"/>
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                           xFract="0.11172242"
                           y3="4.9115"
                           yFract="0.55370517"
                           z3="2.05945"
                           zFract="0.07732074"/>
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                           xFract="0.10340132"
                           y3="7.16642"
                           yFract="0.80791688"
                           z3="1.94097"
                           zFract="0.07287248"/>
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                           xFract="0.34995032"
                           y3="5.03563"
                           yFract="0.56769914"
                           z3="2.03425"
                           zFract="0.07637462"/>
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                           xFract="0.36196785"
                           y3="7.18282"
                           yFract="0.80976576"
                           z3="2.1267"
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                           xFract="0.27027536"
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                           yFract="0.74970766"
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                           zFract="0.99406476"/>
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                           xFract="0.26973116"
                           y3="4.40309"
                           yFract="0.49638882"
                           z3="0.04217"
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                           xFract="0.02326013"
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                           yFract="0.81140157"
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                           zFract="0.55020365"/>
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                           xFract="0.52405473"
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                           z3="26.62483"
                           zFract="0.99961231"/>
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                           yFract="0.07631921"
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                           yFract="0.31935649"
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                           zFract="0.55185785"/>
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                           yFract="0.25975723"
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                           xFract="0.73350808"
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                           yFract="0.00492095"
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                           yFract="0.00068431"
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                           xFract="0.91874856"
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                           yFract="0.17526237"
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                           yFract="0.17852722"
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                           zFract="0.31398164"/>
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                           xFract="0.58333354"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.9313214"
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                           y3="1.36659"
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                           xFract="0.67758811"
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                           xFract="0.85618036"
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                           yFract="0.31750986"
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                           yFract="0.25440562"
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                           yFract="0.00387363"
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                           y3="2.83208"
                           yFract="0.3192787"
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                           y3="4.43341"
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                           zFract="0.47167135"/>
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                           y3="6.77359"
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                           xFract="0.49074131"
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                           yFract="0.49457263"
                           z3="12.56879"
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                           xFract="0.91016235"
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                           xFract="0.91832418"
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                           yFract="0.66808984"
                           z3="10.62576"
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                           xFract="0.64807913"
                           y3="8.21523"
                           yFract="0.92615602"
                           z3="10.54737"
                           zFract="0.3959943"/>
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                           xFract="0.65550331"
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                           yFract="0.67626098"
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                           xFract="0.58333365"
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                           yFract="0.58333344"
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                           xFract="0.83333289"
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                           yFract="0.83333332"
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                           xFract="0.75000065"
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                           yFract="0.74999965"
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                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.50000054"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.9321596"
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                           yFract="0.90129537"
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                           xFract="0.93983489"
                           y3="5.67521"
                           yFract="0.63980314"
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                           xFract="0.6924945"
                           y3="7.96257"
                           yFract="0.89767202"
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                           xFract="0.68389393"
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                           yFract="0.64778149"
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                           xFract="0.61798546"
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                           z3="1.94516"
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                           yFract="0.55661828"
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                           xFract="0.7587049"
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                           yFract="0.75062196"
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                           xFract="0.75945253"
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                           yFract="0.50083514"
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                           xFract="0.52834855"
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                           yFract="0.7476987"
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                           yFract="0.81881174"
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                           xFract="0.57596442"
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                           yFract="0.56767885"
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                  <bondArray>
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                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a125" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;;;s4s8;s4s8s9;s4s5s9;s11;s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;;s16s20s21;s16s17s18s21s22;s23;s22s23;s21s23s24s25;s20s21s22s25s26;;;s24s25;s2s3s4;s2s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;s7;s6s38;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s1s29;s27s56s58;s1s33s60;s34s35s36;s3s31s34s37s63;s29;;s6s66;s6s67;s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;s6s39;s6s72;s8s41s68s72s73;s8s68s70s73s74;s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85;s21s26s27s87;s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;s89s90s91;;s27s61s89s92;s3s34s66s67s68s70;s2s3s66s69s71s95;s60;s39s67;s38s98;s38s39s98s99;s6s39s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s36s37s41s68s70s74s95s101;s7s38;s38s39s72s100s104;s40s100;s40s41s72s74s100s101s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s104s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s59s119s120;s84s91s117s119s120s121;s116s121s122;s65;s91s92s120s122;s29s60s65s97s124;s35s98s99s100s102;s34s35s67s95s98s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22511"
                           xFract="0.01518932"
                           y3="8.78069"
                           yFract="0.98990398"
                           z3="26.5890"
                           zFract="0.9982671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.6895"
                           xFract="0.32736029"
                           y3="0.58287"
                           yFract="0.06571071"
                           z3="14.66814"
                           zFract="0.55070599"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0590"
                           xFract="0.32986212"
                           y3="2.91053"
                           yFract="0.32812287"
                           z3="14.68199"
                           zFract="0.55122598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73746"
                           xFract="0.24116532"
                           y3="2.19508"
                           yFract="0.24746557"
                           z3="12.62969"
                           zFract="0.47417368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.40291"
                           xFract="0.22945322"
                           y3="0.09135"
                           yFract="0.01029848"
                           z3="12.6619"
                           zFract="0.47538298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40614"
                           xFract="0.98389648"
                           y3="2.30121"
                           yFract="0.25943029"
                           z3="12.64589"
                           zFract="0.4747819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.21158"
                           xFract="0.98588659"
                           y3="8.85712"
                           yFract="0.99852043"
                           z3="12.61877"
                           zFract="0.4737637"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39374"
                           xFract="0.41195442"
                           y3="3.76601"
                           yFract="0.42456667"
                           z3="10.48071"
                           zFract="0.39349159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.91879"
                           xFract="0.38859495"
                           y3="1.62573"
                           yFract="0.18327906"
                           z3="10.66465"
                           zFract="0.4003975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90582"
                           xFract="0.16616615"
                           y3="3.81721"
                           yFract="0.43033878"
                           z3="10.5621"
                           zFract="0.39654733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48616"
                           xFract="0.15815097"
                           y3="1.50048"
                           yFract="0.16915882"
                           z3="10.44667"
                           zFract="0.39221358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45669"
                           xFract="0.42724219"
                           y3="3.60383"
                           yFract="0.40628307"
                           z3="4.20561"
                           zFract="0.15789695"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.19372"
                           xFract="0.43745847"
                           y3="1.23506"
                           yFract="0.1392363"
                           z3="4.13314"
                           zFract="0.15517611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92148"
                           xFract="0.18285081"
                           y3="3.54834"
                           yFract="0.40002732"
                           z3="4.10391"
                           zFract="0.15407869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71293"
                           xFract="0.18944533"
                           y3="1.33808"
                           yFract="0.15085041"
                           z3="4.20264"
                           zFract="0.15778545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47589"
                           xFract="0.11838549"
                           y3="0.4561"
                           yFract="0.0514191"
                           z3="2.07403"
                           zFract="0.07786814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80293"
                           xFract="0.11566689"
                           y3="2.80283"
                           yFract="0.31598116"
                           z3="2.01918"
                           zFract="0.07580883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97494"
                           xFract="0.35704249"
                           y3="0.55069"
                           yFract="0.06208285"
                           z3="2.04632"
                           zFract="0.07682778"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22912"
                           xFract="0.3568764"
                           y3="2.72594"
                           yFract="0.30731285"
                           z3="2.03525"
                           zFract="0.07641217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02138"
                           xFract="0.2719037"
                           y3="2.14153"
                           yFract="0.24142853"
                           z3="26.59595"
                           zFract="0.99852803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.92507"
                           xFract="0.27504113"
                           y3="8.84726"
                           yFract="0.99740885"
                           z3="26.57862"
                           zFract="0.99787739"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.56157"
                           xFract="0.02935875"
                           y3="2.18388"
                           yFract="0.24620292"
                           z3="0.06246"
                           zFract="0.00234502"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39405"
                           xFract="0.07608901"
                           y3="2.79676"
                           yFract="0.31529685"
                           z3="14.69752"
                           zFract="0.55180904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13261"
                           xFract="0.08112393"
                           y3="0.52256"
                           yFract="0.05891157"
                           z3="14.66431"
                           zFract="0.55056219"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6615"
                           xFract="0.00776434"
                           y3="4.47211"
                           yFract="0.50416989"
                           z3="26.58642"
                           zFract="0.99817023"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28772"
                           xFract="0.32753893"
                           y3="5.07995"
                           yFract="0.57269562"
                           z3="14.7819"
                           zFract="0.55497704"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.60491"
                           xFract="0.3343251"
                           y3="7.2410"
                           yFract="0.81632477"
                           z3="14.77315"
                           zFract="0.55464852"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.25449"
                           xFract="0.23119513"
                           y3="6.73158"
                           yFract="0.75889456"
                           z3="12.66899"
                           zFract="0.47564917"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.02499"
                           xFract="0.23798544"
                           y3="4.48156"
                           yFract="0.50523525"
                           z3="12.63756"
                           zFract="0.47446915"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.02934"
                           xFract="0.99063675"
                           y3="6.72515"
                           yFract="0.75816966"
                           z3="12.67488"
                           zFract="0.47587031"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.61617"
                           xFract="0.97851633"
                           y3="4.49249"
                           yFract="0.50646746"
                           z3="12.59223"
                           zFract="0.47276727"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.86262"
                           xFract="0.40365113"
                           y3="8.18954"
                           yFract="0.92325982"
                           z3="10.51542"
                           zFract="0.39479476"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.57355"
                           xFract="0.40385266"
                           y3="5.95323"
                           yFract="0.67114613"
                           z3="10.57994"
                           zFract="0.39721712"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.31453"
                           xFract="0.15950276"
                           y3="8.10743"
                           yFract="0.91400303"
                           z3="10.53538"
                           zFract="0.39554414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.07839"
                           xFract="0.15161699"
                           y3="6.10627"
                           yFract="0.68839932"
                           z3="10.56022"
                           zFract="0.39647674"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.12749"
                           xFract="0.44028757"
                           y3="7.99836"
                           yFract="0.90170686"
                           z3="4.12938"
                           zFract="0.15503495"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.66195"
                           xFract="0.41857623"
                           y3="5.84514"
                           yFract="0.65896044"
                           z3="4.07942"
                           zFract="0.15315923"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.5414"
                           xFract="0.18671511"
                           y3="8.01762"
                           yFract="0.90387817"
                           z3="4.14146"
                           zFract="0.15548848"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.22638"
                           xFract="0.18456119"
                           y3="5.77815"
                           yFract="0.65140823"
                           z3="4.16366"
                           zFract="0.15632197"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.98084"
                           xFract="0.11152214"
                           y3="4.91656"
                           yFract="0.55427561"
                           z3="2.0670"
                           zFract="0.0776042"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.19886"
                           xFract="0.10318429"
                           y3="7.17415"
                           yFract="0.80878834"
                           z3="1.94209"
                           zFract="0.07291453"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.50435"
                           xFract="0.35067043"
                           y3="5.0448"
                           yFract="0.56873294"
                           z3="2.03387"
                           zFract="0.07636036"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.85966"
                           xFract="0.36230065"
                           y3="7.18594"
                           yFract="0.8101175"
                           z3="2.13003"
                           zFract="0.07997062"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.60864"
                           xFract="0.27054217"
                           y3="6.64695"
                           yFract="0.74935367"
                           z3="26.47352"
                           zFract="0.99393147"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.31227"
                           xFract="0.27055577"
                           y3="4.40133"
                           yFract="0.4961904"
                           z3="0.03949"
                           zFract="0.00148263"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.01659"
                           xFract="0.023537"
                           y3="6.53938"
                           yFract="0.73722661"
                           z3="26.49956"
                           zFract="0.99490913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.97284"
                           xFract="0.07948775"
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               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22195"
                           xFract="0.01527144"
                           y3="8.77376"
                           yFract="0.98912272"
                           z3="26.5913"
                           zFract="0.99835345"/>
                     <atom elementType="Cu"
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                           x3="3.67776"
                           xFract="0.326293"
                           y3="0.58147"
                           yFract="0.06555287"
                           z3="14.67524"
                           zFract="0.55097255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06597"
                           xFract="0.33031714"
                           y3="2.91453"
                           yFract="0.32857382"
                           z3="14.69662"
                           zFract="0.55177525"/>
                     <atom elementType="Cu"
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                           x3="3.73765"
                           xFract="0.24158747"
                           y3="2.18792"
                           yFract="0.24665837"
                           z3="12.63586"
                           zFract="0.47440533"/>
                     <atom elementType="Cu"
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                           x3="2.39566"
                           xFract="0.2290075"
                           y3="0.0867"
                           yFract="0.00977425"
                           z3="12.66626"
                           zFract="0.47554668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40062"
                           xFract="0.98313602"
                           y3="2.30514"
                           yFract="0.25987334"
                           z3="12.65899"
                           zFract="0.47527373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.21775"
                           xFract="0.98669754"
                           y3="8.85342"
                           yFract="0.99810331"
                           z3="12.62118"
                           zFract="0.47385418"/>
                     <atom elementType="Cu"
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                           x3="6.39878"
                           xFract="0.41319393"
                           y3="3.75275"
                           yFract="0.42307178"
                           z3="10.47811"
                           zFract="0.39339398"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.91925"
                           xFract="0.38880333"
                           y3="1.62283"
                           yFract="0.18295212"
                           z3="10.66901"
                           zFract="0.4005612"/>
                     <atom elementType="Cu"
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                           x3="3.90892"
                           xFract="0.16643612"
                           y3="3.81779"
                           yFract="0.43040416"
                           z3="10.56167"
                           zFract="0.39653118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48361"
                           xFract="0.15782196"
                           y3="1.5019"
                           yFract="0.1693189"
                           z3="10.44377"
                           zFract="0.3921047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45748"
                           xFract="0.42735653"
                           y3="3.60317"
                           yFract="0.40620866"
                           z3="4.20842"
                           zFract="0.15800245"/>
                     <atom elementType="Cu"
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                           x3="5.19976"
                           xFract="0.43763894"
                           y3="1.24232"
                           yFract="0.14005477"
                           z3="4.13479"
                           zFract="0.15523806"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91863"
                           xFract="0.18222364"
                           y3="3.55453"
                           yFract="0.40072516"
                           z3="4.09627"
                           zFract="0.15379185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7156"
                           xFract="0.18921842"
                           y3="1.34673"
                           yFract="0.15182558"
                           z3="4.20098"
                           zFract="0.15772312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47948"
                           xFract="0.11889326"
                           y3="0.45331"
                           yFract="0.05110457"
                           z3="2.07071"
                           zFract="0.07774349"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79891"
                           xFract="0.11488547"
                           y3="2.80973"
                           yFract="0.31675904"
                           z3="2.01773"
                           zFract="0.07575439"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96897"
                           xFract="0.35614565"
                           y3="0.55626"
                           yFract="0.06271079"
                           z3="2.04127"
                           zFract="0.07663818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21783"
                           xFract="0.35566195"
                           y3="2.72793"
                           yFract="0.3075372"
                           z3="2.03369"
                           zFract="0.0763536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01715"
                           xFract="0.27220209"
                           y3="2.12891"
                           yFract="0.2400058"
                           z3="26.58882"
                           zFract="0.99826034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.93049"
                           xFract="0.27590231"
                           y3="8.84137"
                           yFract="0.99674483"
                           z3="26.5848"
                           zFract="0.99810941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.56439"
                           xFract="0.02991986"
                           y3="2.17881"
                           yFract="0.24563135"
                           z3="0.06135"
                           zFract="0.00230335"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40093"
                           xFract="0.07663277"
                           y3="2.79903"
                           yFract="0.31555276"
                           z3="14.72345"
                           zFract="0.55278257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13898"
                           xFract="0.08211506"
                           y3="0.51601"
                           yFract="0.05817315"
                           z3="14.66915"
                           zFract="0.55074391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66142"
                           xFract="0.00800117"
                           y3="4.46777"
                           yFract="0.50368061"
                           z3="26.59178"
                           zFract="0.99837147"/>
                     <atom elementType="Cu"
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                           x3="6.29635"
                           xFract="0.32812389"
                           y3="5.08452"
                           yFract="0.57321083"
                           z3="14.77516"
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                           xFract="0.33375906"
                           y3="7.2464"
                           yFract="0.81693355"
                           z3="14.7678"
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                           xFract="0.23030727"
                           y3="6.73971"
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                           xFract="0.99146248"
                           y3="6.71303"
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                           y3="4.49001"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.02379044"
                           y3="6.53937"
                           yFract="0.73722548"
                           z3="26.5103"
                           zFract="0.99531236"/>
                     <atom elementType="Cu"
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                           x3="4.98061"
                           xFract="0.07989518"
                           y3="7.20929"
                           yFract="0.8127499"
                           z3="14.75913"
                           zFract="0.55412215"/>
                     <atom elementType="Cu"
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                           xFract="0.07646689"
                           y3="5.04749"
                           yFract="0.5690362"
                           z3="14.65632"
                           zFract="0.55026221"/>
                     <atom elementType="Cu"
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                           y3="8.86158"
                           yFract="0.99902324"
                           z3="0.01017"
                           zFract="0.00038183"/>
                     <atom elementType="Cu"
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                           xFract="0.82681237"
                           y3="0.67381"
                           yFract="0.07596296"
                           z3="14.77592"
                           zFract="0.55475252"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.11908"
                           xFract="0.8281317"
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                           x3="5.21918"
                           xFract="0.01536626"
                           y3="8.76728"
                           yFract="0.98839219"
                           z3="26.59373"
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                     <atom elementType="Cu"
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                           xFract="0.32524105"
                           y3="0.58056"
                           yFract="0.06545028"
                           z3="14.68282"
                           zFract="0.55125714"/>
                     <atom elementType="Cu"
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                           x3="5.07248"
                           xFract="0.33075375"
                           y3="2.91806"
                           yFract="0.32897178"
                           z3="14.7110"
                           zFract="0.55231514"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73743"
                           xFract="0.2419228"
                           y3="2.18159"
                           yFract="0.24594475"
                           z3="12.64251"
                           zFract="0.474655"/>
                     <atom elementType="Cu"
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                           x3="2.38857"
                           xFract="0.22859994"
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                           yFract="0.00920493"
                           z3="12.66967"
                           zFract="0.4756747"/>
                     <atom elementType="Cu"
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                           x3="11.39516"
                           xFract="0.98241863"
                           y3="2.30841"
                           yFract="0.26024199"
                           z3="12.6715"
                           zFract="0.47574341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.22377"
                           xFract="0.98744538"
                           y3="8.85058"
                           yFract="0.99778314"
                           z3="12.62351"
                           zFract="0.47394166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40336"
                           xFract="0.4143936"
                           y3="3.7394"
                           yFract="0.42156675"
                           z3="10.47542"
                           zFract="0.39329298"/>
                     <atom elementType="Cu"
                           id="a9"
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                           xFract="0.389168"
                           y3="1.61908"
                           yFract="0.18252936"
                           z3="10.67181"
                           zFract="0.40066632"/>
                     <atom elementType="Cu"
                           id="a10"
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                           xFract="0.16663182"
                           y3="3.81825"
                           yFract="0.43045602"
                           z3="10.56076"
                           zFract="0.39649702"/>
                     <atom elementType="Cu"
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                           x3="2.48129"
                           xFract="0.15750865"
                           y3="1.50344"
                           yFract="0.16949252"
                           z3="10.44125"
                           zFract="0.39201009"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
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                           xFract="0.4275064"
                           y3="3.60207"
                           yFract="0.40608465"
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                           zFract="0.15808655"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.43777337"
                           y3="1.25057"
                           yFract="0.14098485"
                           z3="4.13655"
                           zFract="0.15530414"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.18165273"
                           y3="3.56038"
                           yFract="0.40138467"
                           z3="4.08945"
                           zFract="0.1535358"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.18891877"
                           y3="1.35551"
                           yFract="0.15281541"
                           z3="4.19888"
                           zFract="0.15764428"/>
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                           xFract="0.11928165"
                           y3="0.45146"
                           yFract="0.05089601"
                           z3="2.06727"
                           zFract="0.07761434"/>
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                           xFract="0.11403332"
                           y3="2.81617"
                           yFract="0.31748506"
                           z3="2.0168"
                           zFract="0.07571947"/>
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                           id="a26"
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                           xFract="0.35527263"
                           y3="0.56165"
                           yFract="0.06331844"
                           z3="2.03642"
                           zFract="0.07645609"/>
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                           xFract="0.35454194"
                           y3="2.73015"
                           yFract="0.30778747"
                           z3="2.03258"
                           zFract="0.07631192"/>
                     <atom elementType="Cu"
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                           xFract="0.27250131"
                           y3="2.11676"
                           yFract="0.23863605"
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                           zFract="0.99798664"/>
                     <atom elementType="Cu"
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                           xFract="0.27674229"
                           y3="8.83499"
                           yFract="0.99602557"
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                           zFract="0.99834068"/>
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                           y3="2.17354"
                           yFract="0.24503722"
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                           zFract="0.00225341"/>
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                           xFract="0.07719706"
                           y3="2.80149"
                           yFract="0.31583009"
                           z3="14.74918"
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                           z3="14.67444"
                           zFract="0.55094252"/>
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                           xFract="0.00827966"
                           y3="4.46302"
                           yFract="0.50314511"
                           z3="26.59725"
                           zFract="0.99857684"/>
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                           xFract="0.32870947"
                           y3="5.08901"
                           yFract="0.57371702"
                           z3="14.76809"
                           zFract="0.55445855"/>
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                           xFract="0.3331478"
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                           yFract="0.81754683"
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                           xFract="0.22954418"
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                           z3="12.66814"
                           zFract="0.47561726"/>
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                           yFract="0.50554415"
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                           xFract="0.97832496"
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                           xFract="0.40310659"
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                           xFract="0.15953212"
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                           zFract="0.39610017"/>
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           zFract="0.23548614"/>
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                           xFract="0.1110055"
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                           xFract="0.10291866"
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                           zFract="0.07305307"/>
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                           xFract="0.36293716"
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                           xFract="0.27110308"
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                           zFract="0.99372723"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.45934"
                           xFract="0.42768412"
                           y3="3.60058"
                           yFract="0.40591667"
                           z3="4.2123"
                           zFract="0.15814812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21206"
                           xFract="0.43785845"
                           y3="1.25973"
                           yFract="0.14201751"
                           z3="4.1384"
                           zFract="0.1553736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9141"
                           xFract="0.18114327"
                           y3="3.56585"
                           yFract="0.40200134"
                           z3="4.08353"
                           zFract="0.15331354"/>
                     <atom elementType="Cu"
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                           x3="2.71891"
                           xFract="0.18854725"
                           y3="1.36437"
                           yFract="0.15381426"
                           z3="4.19635"
                           zFract="0.15754929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.48457"
                           xFract="0.11954523"
                           y3="0.45056"
                           yFract="0.05079454"
                           z3="2.06374"
                           zFract="0.07748181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7879"
                           xFract="0.11311044"
                           y3="2.82215"
                           yFract="0.31815923"
                           z3="2.01636"
                           zFract="0.07570295"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95749"
                           xFract="0.35442676"
                           y3="0.56687"
                           yFract="0.06390692"
                           z3="2.03188"
                           zFract="0.07628564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19861"
                           xFract="0.35351996"
                           y3="2.73264"
                           yFract="0.30806818"
                           z3="2.03187"
                           zFract="0.07628527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00954"
                           xFract="0.27279785"
                           y3="2.10516"
                           yFract="0.2373283"
                           z3="26.5741"
                           zFract="0.99770769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.93977"
                           xFract="0.2775586"
                           y3="8.82806"
                           yFract="0.99524431"
                           z3="26.59704"
                           zFract="0.99856895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.56668"
                           xFract="0.03074996"
                           y3="2.16805"
                           yFract="0.2444183"
                           z3="0.05847"
                           zFract="0.00219522"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41563"
                           xFract="0.07778049"
                           y3="2.80413"
                           yFract="0.31612771"
                           z3="14.77466"
                           zFract="0.55470521"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15104"
                           xFract="0.08391989"
                           y3="0.50488"
                           yFract="0.05691839"
                           z3="14.6802"
                           zFract="0.55115877"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6619"
                           xFract="0.00860608"
                           y3="4.45787"
                           yFract="0.50256452"
                           z3="26.60281"
                           zFract="0.99878558"/>
                     <atom elementType="Cu"
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                           x3="6.31342"
                           xFract="0.32928768"
                           y3="5.09344"
                           yFract="0.57421644"
                           z3="14.76069"
                           zFract="0.55418072"/>
                     <atom elementType="Cu"
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                           xFract="0.33249903"
                           y3="7.25727"
                           yFract="0.81815899"
                           z3="14.75734"
                           zFract="0.55405495"/>
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                           x3="6.24407"
                           xFract="0.22891458"
                           y3="6.75399"
                           yFract="0.76142098"
                           z3="12.66774"
                           zFract="0.47560224"/>
                     <atom elementType="Cu"
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                           xFract="0.23705076"
                           y3="4.48529"
                           yFract="0.50565576"
                           z3="12.6257"
                           zFract="0.47402388"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.99286228"
                           y3="6.68837"
                           yFract="0.75402322"
                           z3="12.65586"
                           zFract="0.47515622"/>
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                           id="a39"
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                           xFract="0.97835972"
                           y3="4.48401"
                           yFract="0.50551145"
                           z3="12.60866"
                           zFract="0.47338412"/>
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                           xFract="0.4028551"
                           y3="8.19372"
                           yFract="0.92373106"
                           z3="10.52979"
                           zFract="0.39533427"/>
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                           id="a41"
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                           xFract="0.405037"
                           y3="5.9529"
                           yFract="0.67110893"
                           z3="10.55831"
                           zFract="0.39640504"/>
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                           xFract="0.15955823"
                           y3="8.1145"
                           yFract="0.91480008"
                           z3="10.51839"
                           zFract="0.39490626"/>
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                           xFract="0.15052116"
                           y3="6.09514"
                           yFract="0.68714456"
                           z3="10.54465"
                           zFract="0.39589218"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.4394685"
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                           yFract="0.90131228"
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                           xFract="0.41806028"
                           y3="5.84061"
                           yFract="0.65844975"
                           z3="4.0667"
                           zFract="0.15268167"/>
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                           xFract="0.18901349"
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                           yFract="0.90399316"
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                           xFract="0.1848634"
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                           yFract="0.65293806"
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                           xFract="0.11070086"
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                           yFract="0.55659573"
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                           xFract="0.10288351"
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                           yFract="0.8115222"
                           z3="1.94841"
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                           xFract="0.35311434"
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                           yFract="0.5715288"
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                           xFract="0.36323722"
                           y3="7.19657"
                           yFract="0.81131589"
                           z3="2.13241"
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                           xFract="0.27139758"
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                           yFract="0.74826576"
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                           xFract="0.27287707"
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                           xFract="0.02423198"
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                           xFract="0.08063523"
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                           yFract="0.81430228"
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                           xFract="0.07473998"
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                           xFract="0.82722205"
                           y3="2.83843"
                           yFract="0.31999458"
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                           xFract="0.73128722"
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                           yFract="0.26013602"
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                           yFract="0.24393804"
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                           xFract="0.91494711"
                           y3="3.72373"
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                           z3="10.44117"
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                           xFract="0.91960693"
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                           xFract="0.65484358"
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                           xFract="0.66369305"
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                           yFract="0.17743367"
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                           xFract="0.58333343"
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                           xFract="0.58333354"
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                           xFract="0.75000043"
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                           xFract="0.75000032"
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                           xFract="0.50000021"
                           y3="0.0000"
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="5.21485"
                           xFract="0.01558893"
                           y3="8.75583"
                           yFract="0.98710136"
                           z3="26.59887"
                           zFract="0.99863766"/>
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                           x3="3.64555"
                           xFract="0.32321984"
                           y3="0.5802"
                           yFract="0.0654097"
                           z3="14.69925"
                           zFract="0.55187399"/>
                     <atom elementType="Cu"
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                           xFract="0.33154122"
                           y3="2.92387"
                           yFract="0.32962678"
                           z3="14.73888"
                           zFract="0.55336188"/>
                     <atom elementType="Cu"
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                           x3="3.73563"
                           xFract="0.24231357"
                           y3="2.17154"
                           yFract="0.24481175"
                           z3="12.6573"
                           zFract="0.47521028"/>
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                           x3="2.37507"
                           xFract="0.22790477"
                           y3="0.0706"
                           yFract="0.00795919"
                           z3="12.67349"
                           zFract="0.47581812"/>
                     <atom elementType="Cu"
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                           x3="11.38484"
                           xFract="0.98116473"
                           y3="2.31278"
                           yFract="0.26073465"
                           z3="12.69477"
                           zFract="0.47661707"/>
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                           x3="15.23502"
                           xFract="0.98871398"
                           y3="8.84756"
                           yFract="0.99744267"
                           z3="12.62774"
                           zFract="0.47410047"/>
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                           id="a8"
                           x3="6.41108"
                           xFract="0.4166501"
                           y3="3.71274"
                           yFract="0.4185612"
                           z3="10.46981"
                           zFract="0.39308236"/>
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                           x3="4.92708"
                           xFract="0.39033835"
                           y3="1.60916"
                           yFract="0.18141102"
                           z3="10.67275"
                           zFract="0.40070161"/>
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                           x3="3.91324"
                           xFract="0.16681054"
                           y3="3.81863"
                           yFract="0.43049886"
                           z3="10.55752"
                           zFract="0.39637537"/>
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                           x3="2.47753"
                           xFract="0.15694652"
                           y3="1.5069"
                           yFract="0.16988258"
                           z3="10.43753"
                           zFract="0.39187043"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
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                           z3="8.36295"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.42788588"
                           y3="3.59875"
                           yFract="0.40571037"
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                           zFract="0.1581868"/>
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                           x3="5.21812"
                           xFract="0.43788755"
                           y3="1.26971"
                           yFract="0.14314262"
                           z3="4.1403"
                           zFract="0.15544493"/>
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                           xFract="0.1806968"
                           y3="3.57093"
                           yFract="0.40257404"
                           z3="4.07858"
                           zFract="0.15312769"/>
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                           x3="2.71956"
                           xFract="0.18811016"
                           y3="1.37325"
                           yFract="0.15481536"
                           z3="4.19341"
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                           y3="0.45063"
                           yFract="0.05080243"
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                           x3="2.78093"
                           xFract="0.11212048"
                           y3="2.82764"
                           yFract="0.31877815"
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                           x3="3.95206"
                           xFract="0.35361026"
                           y3="0.57195"
                           yFract="0.06447962"
                           z3="2.02774"
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                           id="a27"
                           x3="5.19077"
                           xFract="0.35259894"
                           y3="2.7354"
                           yFract="0.30837934"
                           z3="2.03149"
                           zFract="0.076271"/>
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                           id="a28"
                           x3="4.00618"
                           xFract="0.2730876"
                           y3="2.0942"
                           yFract="0.23609271"
                           z3="26.56657"
                           zFract="0.99742498"/>
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                           x3="7.94355"
                           xFract="0.27835097"
                           y3="8.82055"
                           yFract="0.99439766"
                           z3="26.60299"
                           zFract="0.99879234"/>
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                           xFract="0.03101715"
                           y3="2.16234"
                           yFract="0.24377458"
                           z3="0.0567"
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                     <atom elementType="Cu"
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                           x3="2.42336"
                           xFract="0.07837736"
                           y3="2.80693"
                           yFract="0.31644338"
                           z3="14.79981"
                           zFract="0.55564946"/>
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                           id="a32"
                           x3="1.15658"
                           xFract="0.08470879"
                           y3="0.50048"
                           yFract="0.05642235"
                           z3="14.68645"
                           zFract="0.55139343"/>
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                           id="a33"
                           x3="2.66256"
                           xFract="0.00898449"
                           y3="4.4523"
                           yFract="0.50193658"
                           z3="26.60846"
                           zFract="0.99899771"/>
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                           x3="6.32168"
                           xFract="0.32984892"
                           y3="5.09779"
                           yFract="0.57470684"
                           z3="14.75295"
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                     <bond atomRefs2="a104 a111" order="S"/>
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                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
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                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
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                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
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                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s2s4;;;;s4s8;s4s8s9;s4s5s9;s11;s11s12;s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s20;s16s20s21;s16s17s18s21s22;s23;s22s23;s21s23s24s25;s20s21s22s25s26;;;s24s25;s2s3s4;s2s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;s7;s6s38;;s8s36s40;s36s40s41;s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s41s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s55s56;s20s53s55s56s57;s52s53s54s57s58;s1s29;s27s56s58;s1s33s60;s34s35s36;s3s31s34s37s63;s26;;s6s66;s6s67;s66s68;s3s4s8s9s37s68s69;s2s4s5s9s69s70;s6s39;s6s68s72;s8s41s68s72s73;s8s68s70s73s74;s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;;s92;s28s92s93;s3s34s66s67s68s70;s2s3s66s69s70s71s95;s60s92s94;s39s67;s38s98;s39s98s99;s6s39s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s37s41s68s70s74s95s101;s7s38;s38s39s72s100s104;s40s100;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79s107;s47s106s107s108;s72s79s107s108s109;s104s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s121s122;;s92s97s124;s29s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2133"
                           xFract="0.01571549"
                           y3="8.7509"
                           yFract="0.98654556"
                           z3="26.60153"
                           zFract="0.99873753"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.63611"
                           xFract="0.3222655"
                           y3="0.58078"
                           yFract="0.06547509"
                           z3="14.70802"
                           zFract="0.55220326"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08872"
                           xFract="0.33187822"
                           y3="2.92624"
                           yFract="0.32989396"
                           z3="14.75231"
                           zFract="0.5538661"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73404"
                           xFract="0.24236633"
                           y3="2.16785"
                           yFract="0.24439575"
                           z3="12.66542"
                           zFract="0.47551514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.36879"
                           xFract="0.22762252"
                           y3="0.06473"
                           yFract="0.00729743"
                           z3="12.67387"
                           zFract="0.47583239"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.38016"
                           xFract="0.98064862"
                           y3="2.31383"
                           yFract="0.26085302"
                           z3="12.70558"
                           zFract="0.47702292"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24007"
                           xFract="0.98921886"
                           y3="8.84735"
                           yFract="0.997419"
                           z3="12.62955"
                           zFract="0.47416842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41419"
                           xFract="0.41769498"
                           y3="3.69959"
                           yFract="0.41707871"
                           z3="10.46696"
                           zFract="0.39297536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.93163"
                           xFract="0.39112586"
                           y3="1.60307"
                           yFract="0.18072445"
                           z3="10.67094"
                           zFract="0.40063366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91301"
                           xFract="0.16679711"
                           y3="3.81847"
                           yFract="0.43048082"
                           z3="10.55521"
                           zFract="0.39628865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47614"
                           xFract="0.15670202"
                           y3="1.50883"
                           yFract="0.17010017"
                           z3="10.43639"
                           zFract="0.39182763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46138"
                           xFract="0.42810707"
                           y3="3.59661"
                           yFract="0.40546911"
                           z3="4.21373"
                           zFract="0.15820181"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.22401"
                           xFract="0.43785947"
                           y3="1.28041"
                           yFract="0.1443489"
                           z3="4.14225"
                           zFract="0.15551814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91127"
                           xFract="0.18031738"
                           y3="3.5756"
                           yFract="0.40310052"
                           z3="4.07464"
                           zFract="0.15297977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71956"
                           xFract="0.18761017"
                           y3="1.38212"
                           yFract="0.15581533"
                           z3="4.19007"
                           zFract="0.15731351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.48666"
                           xFract="0.11968671"
                           y3="0.45167"
                           yFract="0.05091968"
                           z3="2.05665"
                           zFract="0.07721562"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77304"
                           xFract="0.11106832"
                           y3="2.83264"
                           yFract="0.31934183"
                           z3="2.01681"
                           zFract="0.07571985"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94689"
                           xFract="0.35282704"
                           y3="0.57689"
                           yFract="0.06503654"
                           z3="2.02411"
                           zFract="0.07599392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18416"
                           xFract="0.35178223"
                           y3="2.73844"
                           yFract="0.30872206"
                           z3="2.03137"
                           zFract="0.07626649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00314"
                           xFract="0.27336744"
                           y3="2.08397"
                           yFract="0.23493942"
                           z3="26.55897"
                           zFract="0.99713964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94669"
                           xFract="0.27911412"
                           y3="8.81245"
                           yFract="0.99348449"
                           z3="26.60874"
                           zFract="0.99900822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.56443"
                           xFract="0.03118698"
                           y3="2.1564"
                           yFract="0.24310492"
                           z3="0.05471"
                           zFract="0.00205405"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.43129"
                           xFract="0.07898586"
                           y3="2.80987"
                           yFract="0.31677482"
                           z3="14.82457"
                           zFract="0.55657905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16173"
                           xFract="0.08540945"
                           y3="0.49697"
                           yFract="0.05602664"
                           z3="14.6932"
                           zFract="0.55164685"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66356"
                           xFract="0.00941977"
                           y3="4.44631"
                           yFract="0.50126129"
                           z3="26.61418"
                           zFract="0.99921246"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.32964"
                           xFract="0.33038482"
                           y3="5.10207"
                           yFract="0.57518936"
                           z3="14.7449"
                           zFract="0.55358789"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.58756"
                           xFract="0.33111487"
                           y3="7.2679"
                           yFract="0.81935738"
                           z3="14.74743"
                           zFract="0.55368288"/>
                     <atom elementType="Cu"
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                           xFract="0.22808369"
                           y3="6.76492"
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                           z3="12.66648"
                           zFract="0.47555494"/>
                     <atom elementType="Cu"
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                           xFract="0.23661234"
                           y3="4.48633"
                           yFract="0.505773"
                           z3="12.61798"
                           zFract="0.47373404"/>
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                           xFract="0.99390497"
                           y3="6.66381"
                           yFract="0.75125441"
                           z3="12.64375"
                           zFract="0.47470155"/>
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                           xFract="0.9786942"
                           y3="4.4765"
                           yFract="0.5046648"
                           z3="12.6204"
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                           xFract="0.40239607"
                           y3="8.19568"
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                     <atom elementType="Cu"
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                           xFract="0.15014934"
                           y3="6.08135"
                           yFract="0.68558992"
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                           zFract="0.39543902"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.21217"
                           xFract="0.01585206"
                           y3="8.74652"
                           yFract="0.98605178"
                           z3="26.6042"
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                     <atom elementType="Cu"
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                           x3="3.62747"
                           xFract="0.3213622"
                           y3="0.58184"
                           yFract="0.06559459"
                           z3="14.7171"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09287"
                           xFract="0.33216615"
                           y3="2.92832"
                           yFract="0.33012846"
                           z3="14.76536"
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                     <atom elementType="Cu"
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                           x3="3.73199"
                           xFract="0.24232401"
                           y3="2.16505"
                           yFract="0.24408009"
                           z3="12.67398"
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                     <atom elementType="Cu"
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                           x3="2.36291"
                           xFract="0.22738609"
                           y3="0.05874"
                           yFract="0.00662214"
                           z3="12.67324"
                           zFract="0.47580874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37589"
                           xFract="0.98021651"
                           y3="2.3141"
                           yFract="0.26088346"
                           z3="12.71586"
                           zFract="0.47740888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24463"
                           xFract="0.98962855"
                           y3="8.84798"
                           yFract="0.99749002"
                           z3="12.6311"
                           zFract="0.47422662"/>
                     <atom elementType="Cu"
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                           x3="6.4168"
                           xFract="0.41867808"
                           y3="3.68667"
                           yFract="0.41562216"
                           z3="10.46412"
                           zFract="0.39286873"/>
                     <atom elementType="Cu"
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                           x3="4.93701"
                           xFract="0.39203217"
                           y3="1.59631"
                           yFract="0.17996235"
                           z3="10.66769"
                           zFract="0.40051164"/>
                     <atom elementType="Cu"
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                           x3="3.91195"
                           xFract="0.16671898"
                           y3="3.81802"
                           yFract="0.43043009"
                           z3="10.55246"
                           zFract="0.3961854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47512"
                           xFract="0.15648519"
                           y3="1.51091"
                           yFract="0.17033466"
                           z3="10.43576"
                           zFract="0.39180397"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4624"
                           xFract="0.42834138"
                           y3="3.59422"
                           yFract="0.40519967"
                           z3="4.21348"
                           zFract="0.15819243"/>
                     <atom elementType="Cu"
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                           x3="5.22963"
                           xFract="0.43776838"
                           y3="1.29176"
                           yFract="0.14562846"
                           z3="4.14422"
                           zFract="0.1555921"/>
                     <atom elementType="Cu"
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                           x3="3.91054"
                           xFract="0.18000542"
                           y3="3.57987"
                           yFract="0.4035819"
                           z3="4.07176"
                           zFract="0.15287164"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71891"
                           xFract="0.18705124"
                           y3="1.39091"
                           yFract="0.15680628"
                           z3="4.18635"
                           zFract="0.15717385"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.48653"
                           xFract="0.11955903"
                           y3="0.45371"
                           yFract="0.05114966"
                           z3="2.05317"
                           zFract="0.07708496"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76427"
                           xFract="0.10995729"
                           y3="2.83716"
                           yFract="0.3198514"
                           z3="2.01762"
                           zFract="0.07575026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94202"
                           xFract="0.35207875"
                           y3="0.58173"
                           yFract="0.06558219"
                           z3="2.02106"
                           zFract="0.07587941"/>
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                           id="a27"
                           x3="5.17876"
                           xFract="0.35106618"
                           y3="2.74179"
                           yFract="0.30909972"
                           z3="2.03145"
                           zFract="0.0762695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00041"
                           xFract="0.27363246"
                           y3="2.07454"
                           yFract="0.23387631"
                           z3="26.55131"
                           zFract="0.99685205"/>
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                           id="a29"
                           x3="7.94915"
                           xFract="0.27984696"
                           y3="8.80371"
                           yFract="0.99249918"
                           z3="26.61425"
                           zFract="0.99921509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.5616"
                           xFract="0.0312596"
                           y3="2.15021"
                           yFract="0.24240708"
                           z3="0.05251"
                           zFract="0.00197145"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.43939"
                           xFract="0.07960364"
                           y3="2.81294"
                           yFract="0.31712092"
                           z3="14.84889"
                           zFract="0.55749213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16642"
                           xFract="0.08600996"
                           y3="0.49444"
                           yFract="0.05574142"
                           z3="14.70046"
                           zFract="0.55191942"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66496"
                           xFract="0.00991721"
                           y3="4.43991"
                           yFract="0.50053978"
                           z3="26.61996"
                           zFract="0.99942947"/>
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                           xFract="0.33088813"
                           y3="5.10627"
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                           z3="14.73654"
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                           y3="7.27299"
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                     <atom elementType="Cu"
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                           z3="2.03201"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.02475106"
                           y3="6.54145"
                           yFract="0.73745997"
                           z3="26.55983"
                           zFract="0.99717193"/>
                     <atom elementType="Cu"
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                           xFract="0.08149872"
                           y3="7.24621"
                           yFract="0.81691213"
                           z3="14.70912"
                           zFract="0.55224456"/>
                     <atom elementType="Cu"
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                           y3="5.07906"
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                           y3="0.01818"
                           yFract="0.00204955"
                           z3="0.05202"
                           zFract="0.00195306"/>
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                           x3="8.85713"
                           xFract="0.82743659"
                           y3="0.66187"
                           yFract="0.07461689"
                           z3="14.71746"
                           zFract="0.55255768"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.10032"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.21145"
                           xFract="0.01599709"
                           y3="8.7427"
                           yFract="0.98562113"
                           z3="26.60685"
                           zFract="0.99893726"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.61968"
                           xFract="0.32051371"
                           y3="0.5834"
                           yFract="0.06577046"
                           z3="14.72644"
                           zFract="0.55289483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09634"
                           xFract="0.33240234"
                           y3="2.93014"
                           yFract="0.33033364"
                           z3="14.77803"
                           zFract="0.55483174"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72949"
                           xFract="0.24218872"
                           y3="2.16312"
                           yFract="0.24386251"
                           z3="12.68295"
                           zFract="0.47617329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.35749"
                           xFract="0.22719851"
                           y3="0.05268"
                           yFract="0.00593896"
                           z3="12.6716"
                           zFract="0.47574716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37211"
                           xFract="0.97987733"
                           y3="2.31357"
                           yFract="0.26082371"
                           z3="12.72562"
                           zFract="0.47777531"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24864"
                           xFract="0.98993889"
                           y3="8.84942"
                           yFract="0.99765236"
                           z3="12.63236"
                           zFract="0.47427392"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41889"
                           xFract="0.41959407"
                           y3="3.67404"
                           yFract="0.4141983"
                           z3="10.46133"
                           zFract="0.39276398"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.94316"
                           xFract="0.39304974"
                           y3="1.58891"
                           yFract="0.1791281"
                           z3="10.66304"
                           zFract="0.40033706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91006"
                           xFract="0.16657842"
                           y3="3.81724"
                           yFract="0.43034216"
                           z3="10.54928"
                           zFract="0.39606601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47447"
                           xFract="0.15629659"
                           y3="1.51313"
                           yFract="0.17058493"
                           z3="10.43567"
                           zFract="0.39180059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4634"
                           xFract="0.42858387"
                           y3="3.59165"
                           yFract="0.40490994"
                           z3="4.21259"
                           zFract="0.15815901"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.2349"
                           xFract="0.43761156"
                           y3="1.30367"
                           yFract="0.14697115"
                           z3="4.1462"
                           zFract="0.15566644"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91026"
                           xFract="0.1797605"
                           y3="3.58373"
                           yFract="0.40401707"
                           z3="4.06995"
                           zFract="0.15280368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71764"
                           xFract="0.18643853"
                           y3="1.39958"
                           yFract="0.15778371"
                           z3="4.18229"
                           zFract="0.15702142"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.48563"
                           xFract="0.11930092"
                           y3="0.45673"
                           yFract="0.05149013"
                           z3="2.04981"
                           zFract="0.07695881"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75468"
                           xFract="0.10879327"
                           y3="2.8412"
                           yFract="0.32030686"
                           z3="2.01878"
                           zFract="0.07579381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93749"
                           xFract="0.35136816"
                           y3="0.58649"
                           yFract="0.06611881"
                           z3="2.01868"
                           zFract="0.07579006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17457"
                           xFract="0.35045079"
                           y3="2.74545"
                           yFract="0.30951234"
                           z3="2.03167"
                           zFract="0.07627776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99797"
                           xFract="0.27387731"
                           y3="2.06597"
                           yFract="0.23291016"
                           z3="26.54364"
                           zFract="0.99656408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.95091"
                           xFract="0.2805464"
                           y3="8.79435"
                           yFract="0.99144396"
                           z3="26.61946"
                           zFract="0.9994107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.55766"
                           xFract="0.0312385"
                           y3="2.14376"
                           yFract="0.24167993"
                           z3="0.05008"
                           zFract="0.00188022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4476"
                           xFract="0.08022595"
                           y3="2.81612"
                           yFract="0.31747942"
                           z3="14.87274"
                           zFract="0.55838757"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1706"
                           xFract="0.08650093"
                           y3="0.49297"
                           yFract="0.0555757"
                           z3="14.70822"
                           zFract="0.55221077"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66681"
                           xFract="0.01048226"
                           y3="4.43309"
                           yFract="0.49977091"
                           z3="26.62578"
                           zFract="0.99964798"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.34432"
                           xFract="0.33134852"
                           y3="5.1104"
                           yFract="0.57612845"
                           z3="14.72788"
                           zFract="0.55294889"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.57858"
                           xFract="0.32967557"
                           y3="7.27788"
                           yFract="0.82048249"
                           z3="14.73822"
                           zFract="0.5533371"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.24345"
                           xFract="0.22785126"
                           y3="6.77178"
                           yFract="0.76342656"
                           z3="12.66387"
                           zFract="0.47545695"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.01082"
                           xFract="0.23635679"
                           y3="4.48591"
                           yFract="0.50572565"
                           z3="12.61076"
                           zFract="0.47346297"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.02078"
                           xFract="0.99459344"
                           y3="6.64013"
                           yFract="0.74858481"
                           z3="12.63269"
                           zFract="0.47428631"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.61053"
                           xFract="0.9793794"
                           y3="4.46741"
                           yFract="0.50364003"
                           z3="12.63262"
                           zFract="0.47428368"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.85002"
                           xFract="0.40200778"
                           y3="8.19687"
                           yFract="0.92408618"
                           z3="10.54708"
                           zFract="0.39598341"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.60592"
                           xFract="0.40697808"
                           y3="5.95385"
                           yFract="0.67121602"
                           z3="10.52859"
                           zFract="0.39528922"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.33287"
                           xFract="0.15971954"
                           y3="8.13535"
                           yFract="0.91715063"
                           z3="10.4936"
                           zFract="0.39397554"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.03822"
                           xFract="0.15011498"
                           y3="6.06334"
                           yFract="0.68355954"
                           z3="10.51931"
                           zFract="0.3949408"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.10344"
                           xFract="0.43851164"
                           y3="7.98821"
                           yFract="0.90056259"
                           z3="4.10007"
                           zFract="0.15393452"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.65972"
                           xFract="0.41947855"
                           y3="5.82527"
                           yFract="0.65672037"
                           z3="4.06589"
                           zFract="0.15265125"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.58773"
                           xFract="0.19082187"
                           y3="8.02501"
                           yFract="0.90471129"
                           z3="4.17821"
                           zFract="0.15686824"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.2435"
                           xFract="0.1842688"
                           y3="5.81299"
                           yFract="0.65533597"
                           z3="4.15243"
                           zFract="0.15590034"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.99259"
                           xFract="0.10929173"
                           y3="4.97648"
                           yFract="0.56103078"
                           z3="2.10776"
                           zFract="0.07913451"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.23551"
                           xFract="0.10352699"
                           y3="7.23155"
                           yFract="0.81525941"
                           z3="1.9644"
                           zFract="0.07375215"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.59429"
                           xFract="0.35664268"
                           y3="5.09463"
                           yFract="0.5743506"
                           z3="2.03111"
                           zFract="0.07625673"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.89619"
                           xFract="0.36428773"
                           y3="7.21396"
                           yFract="0.81327638"
                           z3="2.11766"
                           zFract="0.0795062"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.61698"
                           xFract="0.2726467"
                           y3="6.62406"
                           yFract="0.74677313"
                           z3="26.46454"
                           zFract="0.99359433"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.35388"
                           xFract="0.27557033"
                           y3="4.38444"
                           yFract="0.49428628"
                           z3="0.00989"
                           zFract="0.00037131"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.03195"
                           xFract="0.02489008"
                           y3="6.54198"
                           yFract="0.73751972"
                           z3="26.56892"
                           zFract="0.99751321"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.02517"
                           xFract="0.08170461"
                           y3="7.25437"
                           yFract="0.81783206"
                           z3="14.70017"
                           zFract="0.55190853"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.66856"
                           xFract="0.07153818"
                           y3="5.08501"
                           yFract="0.57326607"
                           z3="14.66605"
                           zFract="0.55062752"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.3323"
                           xFract="0.51940028"
                           y3="0.0214"
                           yFract="0.00241256"
                           z3="0.0582"
                           zFract="0.00218508"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85732"
                           xFract="0.82761467"
                           y3="0.65904"
                           yFract="0.07429784"
                           z3="14.70557"
                           zFract="0.55211127"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.09661"
                           xFract="0.82532461"
                           y3="2.84618"
                           yFract="0.32086828"
                           z3="14.69687"
                           zFract="0.55178464"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.82922"
                           xFract="0.73266403"
                           y3="2.29484"
                           yFract="0.25871216"
                           z3="12.57706"
                           zFract="0.47219772"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.64446"
                           xFract="0.73514815"
                           y3="8.85896"
                           yFract="0.99872787"
                           z3="12.7107"
                           zFract="0.47721515"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.29898"
                           xFract="0.49381185"
                           y3="2.14969"
                           yFract="0.24234846"
                           z3="12.59286"
                           zFract="0.47279092"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="4.94548"
                           xFract="0.48279971"
                           y3="0.00072"
                           yFract="0.00008117"
                           z3="12.65711"
                           zFract="0.47520315"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.53147"
                           xFract="0.91550873"
                           y3="3.73152"
                           yFract="0.42067839"
                           z3="10.46718"
                           zFract="0.39298362"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.29934"
                           xFract="0.91911338"
                           y3="1.53346"
                           yFract="0.17287687"
                           z3="10.54205"
                           zFract="0.39579456"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.90785"
                           xFract="0.65609067"
                           y3="3.78948"
                           yFract="0.42721259"
                           z3="10.45788"
                           zFract="0.39263445"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.69489"
                           xFract="0.6636441"
                           y3="1.55457"
                           yFract="0.17525673"
                           z3="10.47878"
                           zFract="0.39341913"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a84"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.42882672"
                           y3="3.58897"
                           yFract="0.4046078"
                           z3="4.21105"
                           zFract="0.15810119"/>
                     <atom elementType="Cu"
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                           xFract="0.43738796"
                           y3="1.31602"
                           yFract="0.14836345"
                           z3="4.14818"
                           zFract="0.15574078"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.17957981"
                           y3="3.58723"
                           yFract="0.40441164"
                           z3="4.06922"
                           zFract="0.15277628"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.18577739"
                           y3="1.40807"
                           yFract="0.15874084"
                           z3="4.17792"
                           zFract="0.15685735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.48394"
                           xFract="0.11890876"
                           y3="0.46076"
                           yFract="0.05194446"
                           z3="2.04661"
                           zFract="0.07683867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74436"
                           xFract="0.10758447"
                           y3="2.84477"
                           yFract="0.32070932"
                           z3="2.02027"
                           zFract="0.07584975"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.35069651"
                           y3="0.5912"
                           yFract="0.0666498"
                           z3="2.01704"
                           zFract="0.07572848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17154"
                           xFract="0.34992949"
                           y3="2.74945"
                           yFract="0.30996328"
                           z3="2.03197"
                           zFract="0.07628902"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99583"
                           xFract="0.27409959"
                           y3="2.05832"
                           yFract="0.23204773"
                           z3="26.53599"
                           zFract="0.99627687"/>
                     <atom elementType="Cu"
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                           xFract="0.281207"
                           y3="8.78438"
                           yFract="0.99031998"
                           z3="26.62435"
                           zFract="0.99959429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.55264"
                           xFract="0.03112605"
                           y3="2.13706"
                           yFract="0.2409246"
                           z3="0.04743"
                           zFract="0.00178073"/>
                     <atom elementType="Cu"
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                           xFract="0.08084834"
                           y3="2.81942"
                           yFract="0.31785145"
                           z3="14.89606"
                           zFract="0.5592631"/>
                     <atom elementType="Cu"
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                           xFract="0.08687491"
                           y3="0.49264"
                           yFract="0.05553849"
                           z3="14.71646"
                           zFract="0.55252013"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.0111198"
                           y3="4.42585"
                           yFract="0.4989547"
                           z3="26.63163"
                           zFract="0.99986761"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.33175834"
                           y3="5.11444"
                           yFract="0.57658391"
                           z3="14.71894"
                           zFract="0.55261324"/>
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                           xFract="0.3289571"
                           y3="7.28252"
                           yFract="0.82100559"
                           z3="14.73393"
                           zFract="0.55317603"/>
                     <atom elementType="Cu"
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                           xFract="0.22796031"
                           y3="6.7735"
                           yFract="0.76362047"
                           z3="12.6618"
                           zFract="0.47537923"/>
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                           xFract="0.23630553"
                           y3="4.48507"
                           yFract="0.50563095"
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                           zFract="0.47333719"/>
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                           xFract="0.99481141"
                           y3="6.62885"
                           yFract="0.74731314"
                           z3="12.62769"
                           zFract="0.47409859"/>
                     <atom elementType="Cu"
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                           xFract="0.97984877"
                           y3="4.46227"
                           yFract="0.50306056"
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                           zFract="0.47451721"/>
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                           xFract="0.40184555"
                           y3="8.19715"
                           yFract="0.92411775"
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                           zFract="0.39612533"/>
                     <atom elementType="Cu"
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                           xFract="0.40749691"
                           y3="5.95412"
                           yFract="0.67124646"
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                           zFract="0.39501214"/>
                     <atom elementType="Cu"
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                           xFract="0.15976455"
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                           yFract="0.91789244"
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                           zFract="0.39373488"/>
                     <atom elementType="Cu"
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                           yFract="0.68239723"
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                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           xFract="0.08333355"
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                     <atom elementType="Cu"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.49999977"
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                           xFract="0.19104128"
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                           yFract="0.90500666"
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                           xFract="0.18397503"
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                           xFract="0.10891454"
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                           xFract="0.3575017"
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                           zFract="0.07621168"/>
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.21129"
                           xFract="0.01631404"
                           y3="8.7368"
                           yFract="0.98495598"
                           z3="26.61199"
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                           y3="0.58794"
                           yFract="0.06628228"
                           z3="14.74572"
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                           xFract="0.33269181"
                           y3="2.93318"
                           yFract="0.33067636"
                           z3="14.80209"
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                           x3="3.72326"
                           xFract="0.24165149"
                           y3="2.16186"
                           yFract="0.24372046"
                           z3="12.70185"
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                     <atom elementType="Cu"
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                           x3="2.34833"
                           xFract="0.22698005"
                           y3="0.04069"
                           yFract="0.00458725"
                           z3="12.66551"
                           zFract="0.47551852"/>
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                           xFract="0.97949716"
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                           yFract="0.2604359"
                           z3="12.74362"
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                           x3="15.25479"
                           xFract="0.99025072"
                           y3="8.85454"
                           yFract="0.99822957"
                           z3="12.63384"
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                           x3="6.42154"
                           xFract="0.42120676"
                           y3="3.65002"
                           yFract="0.41149037"
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                           xFract="0.39536965"
                           y3="1.57247"
                           yFract="0.17727472"
                           z3="10.64986"
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                           xFract="0.16612673"
                           y3="3.81448"
                           yFract="0.43003101"
                           z3="10.54175"
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                           xFract="0.15600893"
                           y3="1.51806"
                           yFract="0.17114072"
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                           xFract="0.33333343"
                           y3="2.95675"
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                           y3="2.21756"
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                           zFract="0.15801897"/>
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                           yFract="0.14979633"
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                           x3="3.91102"
                           xFract="0.17946041"
                           y3="3.59037"
                           yFract="0.40476564"
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                           yFract="0.15967092"
                           z3="4.17326"
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                           yFract="0.05251152"
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                           yFract="0.32105993"
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                           x3="3.92955"
                           xFract="0.3500631"
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                           yFract="0.06717853"
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                           xFract="0.34949879"
                           y3="2.7538"
                           yFract="0.31045369"
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                           x3="3.99393"
                           xFract="0.27429007"
                           y3="2.05165"
                           yFract="0.23129578"
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                           xFract="0.28182666"
                           y3="8.77382"
                           yFract="0.98912948"
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                           xFract="0.03092477"
                           y3="2.1301"
                           yFract="0.24013995"
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                           x3="2.4642"
                           xFract="0.08146899"
                           y3="2.82282"
                           yFract="0.31823476"
                           z3="14.91881"
                           zFract="0.56011723"/>
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                           x3="1.1773"
                           xFract="0.08712406"
                           y3="0.49352"
                           yFract="0.0556377"
                           z3="14.72515"
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                           xFract="0.01183585"
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                           xFract="0.22821763"
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                           xFract="0.99495001"
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                           z3="12.62311"
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                           xFract="0.98039871"
                           y3="4.45674"
                           yFract="0.50243713"
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                           xFract="0.401708"
                           y3="8.1972"
                           yFract="0.92412338"
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                           yFract="0.91867032"
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                           xFract="0.15044016"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                     <bond atomRefs2="a103 a128" order="S"/>
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                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
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                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
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                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
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                     <bond atomRefs2="a112 a113" order="S"/>
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                     <bond atomRefs2="a113 a119" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s2s4;;;;s4s8;s8s9;s4s5s9;s11;s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s20;s16s20s21;s16s17s18s21s22;s23;s22s23;s21s23s24s25;s20s21s22s25s26;;;s24s25;s2s3s4;s2s5s31;s25s30;s3;s34;s34s35;s4s10s34s36;s7;s6s38;;s8s36s40;s36s40s41;s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s55s56;s20s53s55s56s57;s52s53s54s57s58;s1s29;s60;s1s60s61;s34s35s36;s3s31s37s63;s26;;s6s66;s6s66s67;s7s38;s3s4s8s9s37s68;s2s4s5s9s70;s6s39;s6s68s72;s8s41s68s72s73;s8s68s70s73s74;s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;;s92;s28s61s92s93;s3s34s66s67s68s70;s3s66s70s71s95;s60s61s92s94;s39s67;s38s69s98;s39s69s98s99;s6s39s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s37s41s68s70s74s95s101;s7;s38s39s72s100s104;s40s69s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s72s79s107s108s109;s104s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s118s121;;s92s97s124;s29s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.21185"
                           xFract="0.01648596"
                           y3="8.73472"
                           yFract="0.98472149"
                           z3="26.61441"
                           zFract="0.9992211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.60208"
                           xFract="0.31837318"
                           y3="0.59089"
                           yFract="0.06661485"
                           z3="14.75555"
                           zFract="0.55398774"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.10227"
                           xFract="0.33273666"
                           y3="2.93448"
                           yFract="0.33082291"
                           z3="14.81346"
                           zFract="0.55616194"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71958"
                           xFract="0.24125782"
                           y3="2.16247"
                           yFract="0.24378923"
                           z3="12.71166"
                           zFract="0.47725119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.34469"
                           xFract="0.2269516"
                           y3="0.03489"
                           yFract="0.00393338"
                           z3="12.66115"
                           zFract="0.47535483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36425"
                           xFract="0.97946731"
                           y3="2.30723"
                           yFract="0.26010896"
                           z3="12.75187"
                           zFract="0.47876085"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25688"
                           xFract="0.99025354"
                           y3="8.85811"
                           yFract="0.99863204"
                           z3="12.63399"
                           zFract="0.47433512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42211"
                           xFract="0.42189768"
                           y3="3.63875"
                           yFract="0.41021983"
                           z3="10.4536"
                           zFract="0.39247376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.96538"
                           xFract="0.39664863"
                           y3="1.56355"
                           yFract="0.17626911"
                           z3="10.6415"
                           zFract="0.39952835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.89954"
                           xFract="0.16582359"
                           y3="3.81241"
                           yFract="0.42979764"
                           z3="10.53746"
                           zFract="0.39562224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47492"
                           xFract="0.1559093"
                           y3="1.52078"
                           yFract="0.17144737"
                           z3="10.43878"
                           zFract="0.39191736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46598"
                           xFract="0.42929122"
                           y3="3.58357"
                           yFract="0.40399903"
                           z3="4.20604"
                           zFract="0.1579131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.2479"
                           xFract="0.43673823"
                           y3="1.34168"
                           yFract="0.15125627"
                           z3="4.15206"
                           zFract="0.15588645"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91203"
                           xFract="0.17939894"
                           y3="3.59321"
                           yFract="0.40508581"
                           z3="4.07094"
                           zFract="0.15284085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71031"
                           xFract="0.18433002"
                           y3="1.42429"
                           yFract="0.16056943"
                           z3="4.16837"
                           zFract="0.1564988"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47831"
                           xFract="0.11773678"
                           y3="0.4718"
                           yFract="0.05318907"
                           z3="2.04085"
                           zFract="0.07662242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72187"
                           xFract="0.1050629"
                           y3="2.85055"
                           yFract="0.32136094"
                           z3="2.02415"
                           zFract="0.07599542"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9262"
                           xFract="0.34947053"
                           y3="0.6006"
                           yFract="0.06770952"
                           z3="2.01616"
                           zFract="0.07569545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1688"
                           xFract="0.34915072"
                           y3="2.75852"
                           yFract="0.3109858"
                           z3="2.03259"
                           zFract="0.0763123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99226"
                           xFract="0.27444606"
                           y3="2.04599"
                           yFract="0.23065769"
                           z3="26.52091"
                           zFract="0.9957107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.95164"
                           xFract="0.28240003"
                           y3="8.76273"
                           yFract="0.98787924"
                           z3="26.63296"
                           zFract="0.99991755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.5395"
                           xFract="0.03064246"
                           y3="2.12288"
                           yFract="0.23932599"
                           z3="0.04147"
                           zFract="0.00155696"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47251"
                           xFract="0.08208359"
                           y3="2.82631"
                           yFract="0.31862821"
                           z3="14.94096"
                           zFract="0.56094884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17975"
                           xFract="0.0872432"
                           y3="0.49565"
                           yFract="0.05587783"
                           z3="14.73425"
                           zFract="0.55318805"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67555"
                           xFract="0.01263317"
                           y3="4.41007"
                           yFract="0.49717572"
                           z3="0.00813"
                           zFract="0.00030524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36186"
                           xFract="0.33239191"
                           y3="5.12227"
                           yFract="0.57746663"
                           z3="14.70033"
                           zFract="0.55191454"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.56455"
                           xFract="0.32756905"
                           y3="7.29095"
                           yFract="0.82195596"
                           z3="14.72605"
                           zFract="0.55288018"/>
                     <atom elementType="Cu"
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                           xFract="0.2286157"
                           y3="6.77327"
                           yFract="0.76359454"
                           z3="12.65566"
                           zFract="0.47514871"/>
                     <atom elementType="Cu"
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                           x3="5.0087"
                           xFract="0.23637021"
                           y3="4.4820"
                           yFract="0.50528485"
                           z3="12.6013"
                           zFract="0.4731078"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.00647"
                           xFract="0.99501702"
                           y3="6.60783"
                           yFract="0.74494342"
                           z3="12.61898"
                           zFract="0.47377158"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.61782"
                           xFract="0.98102685"
                           y3="4.45081"
                           yFract="0.5017686"
                           z3="12.65136"
                           zFract="0.47498727"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.84591"
                           xFract="0.40159749"
                           y3="8.19703"
                           yFract="0.92410422"
                           z3="10.55757"
                           zFract="0.39637725"/>
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                           xFract="0.40854694"
                           y3="5.95451"
                           yFract="0.67129043"
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                     <atom elementType="Cu"
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                           xFract="0.15984027"
                           y3="8.15595"
                           yFract="0.919473"
                           z3="10.4743"
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                     <atom elementType="Cu"
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                           x3="5.02559"
                           xFract="0.15073978"
                           y3="6.03038"
                           yFract="0.67984375"
                           z3="10.49761"
                           zFract="0.39412609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="9.09515"
                           xFract="0.43788321"
                           y3="7.9850"
                           yFract="0.9002007"
                           z3="4.09384"
                           zFract="0.15370062"/>
                     <atom elementType="Cu"
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                           x3="7.67636"
                           xFract="0.42205352"
                           y3="5.80841"
                           yFract="0.65481963"
                           z3="4.07715"
                           zFract="0.153074"/>
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                           x3="6.59699"
                           xFract="0.19121356"
                           y3="8.0341"
                           yFract="0.90573606"
                           z3="4.19385"
                           zFract="0.15745543"/>
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                           xFract="0.18326863"
                           y3="5.82985"
                           yFract="0.6572367"
                           z3="4.14708"
                           zFract="0.15569948"/>
                     <atom elementType="Cu"
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                           x3="4.00224"
                           xFract="0.10816348"
                           y3="5.01321"
                           yFract="0.56517159"
                           z3="2.11501"
                           zFract="0.07940671"/>
                     <atom elementType="Cu"
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                           x3="5.26349"
                           xFract="0.10490535"
                           y3="7.25556"
                           yFract="0.81796621"
                           z3="1.98221"
                           zFract="0.07442081"/>
                     <atom elementType="Cu"
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                           x3="6.62644"
                           xFract="0.35911868"
                           y3="5.10639"
                           yFract="0.57567638"
                           z3="2.02648"
                           zFract="0.0760829"/>
                     <atom elementType="Cu"
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                           x3="7.91074"
                           xFract="0.36484698"
                           y3="7.22924"
                           yFract="0.81499899"
                           z3="2.09469"
                           zFract="0.0786438"/>
                     <atom elementType="Cu"
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                           x3="6.62101"
                           xFract="0.27361681"
                           y3="6.61383"
                           yFract="0.74561984"
                           z3="26.46928"
                           zFract="0.99377229"/>
                     <atom elementType="Cu"
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                           xFract="0.27726581"
                           y3="4.37499"
                           yFract="0.49322092"
                           z3="26.62997"
                           zFract="0.99980529"/>
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                           x3="4.03609"
                           xFract="0.02522495"
                           y3="6.54321"
                           yFract="0.73765839"
                           z3="26.59479"
                           zFract="0.99848448"/>
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                           xFract="0.08202201"
                           y3="7.27931"
                           yFract="0.8206437"
                           z3="14.67582"
                           zFract="0.55099433"/>
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                           x3="3.65869"
                           xFract="0.06962982"
                           y3="5.10177"
                           yFract="0.57515553"
                           z3="14.67385"
                           zFract="0.55092037"/>
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                           xFract="0.51764237"
                           y3="0.02496"
                           yFract="0.0028139"
                           z3="0.07141"
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                           xFract="0.82819745"
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                           yFract="0.07330802"
                           z3="14.66956"
                           zFract="0.5507593"/>
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                           xFract="0.82388702"
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                           yFract="0.32163264"
                           z3="14.70036"
                           zFract="0.55191567"/>
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                           xFract="0.7346915"
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                           yFract="0.2564439"
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                           yFract="0.99580799"
                           z3="12.65723"
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                           xFract="0.49292356"
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                           yFract="0.24161004"
                           z3="12.60796"
                           zFract="0.47335784"/>
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                           xFract="0.48195473"
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                           yFract="0.00000789"
                           z3="12.65158"
                           zFract="0.47499553"/>
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                           xFract="0.91571677"
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                           yFract="0.42158817"
                           z3="10.4880"
                           zFract="0.39376529"/>
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                           xFract="0.91790494"
                           y3="1.52483"
                           yFract="0.17190395"
                           z3="10.56738"
                           zFract="0.39674556"/>
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                           xFract="0.65762048"
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                           yFract="0.42614272"
                           z3="10.46296"
                           zFract="0.39282518"/>
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                           xFract="0.66362585"
                           y3="1.53404"
                           yFract="0.17294225"
                           z3="10.47366"
                           zFract="0.3932269"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="5.12124"
                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="11.58667"
                           xFract="0.9282372"
                           y3="3.60132"
                           yFract="0.4060001"
                           z3="4.16496"
                           zFract="0.15637077"/>
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                           xFract="0.92094442"
                           y3="1.43405"
                           yFract="0.16166973"
                           z3="4.21297"
                           zFract="0.15817328"/>
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                           xFract="0.67728492"
                           y3="3.5786"
                           yFract="0.40343873"
                           z3="4.11604"
                           zFract="0.1545341"/>
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                           xFract="0.67179887"
                           y3="1.34746"
                           yFract="0.15190788"
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                           yFract="0.05791385"
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                           zFract="0.07634797"/>
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                           xFract="0.60433068"
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                           yFract="0.31312892"
                           z3="1.97723"
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                           xFract="0.85234264"
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                           yFract="0.06548636"
                           z3="2.01826"
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                           xFract="0.85367565"
                           y3="2.79253"
                           yFract="0.31481997"
                           z3="2.10015"
                           zFract="0.0788488"/>
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                           xFract="0.76530081"
                           y3="2.22682"
                           yFract="0.25104382"
                           z3="26.55126"
                           zFract="0.99685017"/>
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                           xFract="0.7571652"
                           y3="0.04336"
                           yFract="0.00488825"
                           z3="26.58448"
                           zFract="0.9980974"/>
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                           xFract="0.51685666"
                           y3="2.18103"
                           yFract="0.24588162"
                           z3="26.51487"
                           zFract="0.99548393"/>
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                           xFract="0.57488627"
                           y3="2.87176"
                           yFract="0.32375208"
                           z3="14.61385"
                           zFract="0.54866771"/>
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                           xFract="0.57649059"
                           y3="0.72287"
                           yFract="0.08149381"
                           z3="14.67986"
                           zFract="0.55114601"/>
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                           xFract="0.52062135"
                           y3="4.46926"
                           yFract="0.50384859"
                           z3="26.41155"
                           zFract="0.99160485"/>
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                           xFract="0.83215814"
                           y3="5.02326"
                           yFract="0.56630459"
                           z3="14.75078"
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                           xFract="0.83039365"
                           y3="7.30564"
                           yFract="0.82361206"
                           z3="14.74958"
                           zFract="0.5537636"/>
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                           xFract="0.72749025"
                           y3="6.65523"
                           yFract="0.75028713"
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                           xFract="0.73699393"
                           y3="4.41314"
                           yFract="0.49752182"
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                           xFract="0.48199949"
                           y3="6.73006"
                           yFract="0.7587232"
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                           zFract="0.47613462"/>
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                           xFract="0.49017656"
                           y3="4.35782"
                           yFract="0.49128524"
                           z3="12.60488"
                           zFract="0.4732422"/>
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                           xFract="0.90611532"
                           y3="8.22933"
                           yFract="0.9277456"
                           z3="10.45419"
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                           xFract="0.91332806"
                           y3="5.97722"
                           yFract="0.67385068"
                           z3="10.69413"
                           zFract="0.40150431"/>
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                           yFract="0.92667574"
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                           xFract="0.66006161"
                           y3="5.95835"
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                           zFract="0.39581258"/>
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                           xFract="0.58333365"
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                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           zFract="0.31398164"/>
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                           y3="5.17431"
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                           xFract="0.83333289"
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                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000065"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000054"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.50000043"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.94244894"
                           y3="7.99234"
                           yFract="0.90102819"
                           z3="4.10906"
                           zFract="0.15427204"/>
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                           xFract="0.94053715"
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                           yFract="0.64491461"
                           z3="4.12546"
                           zFract="0.15488777"/>
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                           xFract="0.69383989"
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                           yFract="0.90158511"
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                           zFract="0.15552077"/>
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                           yFract="0.65400906"
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                           xFract="0.60056378"
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                           yFract="0.56376802"
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                           y3="7.10816"
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                           yFract="0.73954222"
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                           yFract="0.73753325"
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                           xFract="0.57517122"
                           y3="7.24429"
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                           xFract="0.57292753"
                           y3="5.02718"
                           yFract="0.56674652"
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                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s2s4;;;;s4s8;s8s9;s4s5s9;s11;s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;;;s24s25;s2s3s4;s2s5s31;s25s30;s3;s34;s34s35;s4s10s34s36;s7;s6s38;;s8s36s40;s36s40s41;s10s36s37s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s55s56;s20s53s55s56s57;s52s53s54s57s58;s1s29;s60;s1s60s61;s34s35s36;s3s31s37s63;s26;;s6s66;s6s66s67;s7s38;s3s4s8s9s37s68;s2s4s5s9s70;s6s39;s6s68s72;s8s41s68s72s73;s8s68s70s73s74;s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s27s58s86s87s88;s85s87s88s89;s84s85s86s89s90;;s92;s28s61s92s93;s3s34s66s67s68s70;s3s66s70s71s95;s60s61s92s94;s39s67;s38s69s98;s39s69s98s99;s6s39s67s68s72s74s98s100;s35s36s40s41s100s101;s8s34s37s41s68s70s74s95s101;s7s69;s38s39s72s100s104;s40s69s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s72s79s107s108s109;s104s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s116;s52s112s116s117;s52s53s84s86s112s113s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s117s118s121;;s92s97s124;s29s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.21282"
                           xFract="0.01666634"
                           y3="8.7332"
                           yFract="0.98455013"
                           z3="26.6167"
                           zFract="0.99930708"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.59829"
                           xFract="0.31781319"
                           y3="0.59426"
                           yFract="0.06699477"
                           z3="14.76543"
                           zFract="0.55435868"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.10271"
                           xFract="0.33271198"
                           y3="2.93568"
                           yFract="0.3309582"
                           z3="14.82435"
                           zFract="0.55657079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71557"
                           xFract="0.24078853"
                           y3="2.16385"
                           yFract="0.24394481"
                           z3="12.72163"
                           zFract="0.47762551"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.34176"
                           xFract="0.22697951"
                           y3="0.02932"
                           yFract="0.00330543"
                           z3="12.65603"
                           zFract="0.4751626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36295"
                           xFract="0.97954557"
                           y3="2.30359"
                           yFract="0.2596986"
                           z3="12.75961"
                           zFract="0.47905144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25829"
                           xFract="0.99015897"
                           y3="8.86223"
                           yFract="0.99909652"
                           z3="12.6337"
                           zFract="0.47432423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42221"
                           xFract="0.42250945"
                           y3="3.62807"
                           yFract="0.4090158"
                           z3="10.45136"
                           zFract="0.39238967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.97377"
                           xFract="0.39799143"
                           y3="1.55426"
                           yFract="0.17522178"
                           z3="10.63207"
                           zFract="0.39917431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.89446"
                           xFract="0.16547361"
                           y3="3.80982"
                           yFract="0.42950565"
                           z3="10.53286"
                           zFract="0.39544953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47587"
                           xFract="0.15583859"
                           y3="1.52368"
                           yFract="0.1717743"
                           z3="10.44099"
                           zFract="0.39200033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46664"
                           xFract="0.4294994"
                           y3="3.58102"
                           yFract="0.40371155"
                           z3="4.20261"
                           zFract="0.15778432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25111"
                           xFract="0.43631377"
                           y3="1.35477"
                           yFract="0.15273199"
                           z3="4.15395"
                           zFract="0.15595741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91341"
                           xFract="0.17938768"
                           y3="3.5958"
                           yFract="0.40537779"
                           z3="4.07334"
                           zFract="0.15293096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7068"
                           xFract="0.18355781"
                           y3="1.43191"
                           yFract="0.16142848"
                           z3="4.16326"
                           zFract="0.15630695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47442"
                           xFract="0.11696242"
                           y3="0.4788"
                           yFract="0.05397822"
                           z3="2.03838"
                           zFract="0.07652968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70992"
                           xFract="0.10376936"
                           y3="2.8528"
                           yFract="0.3216146"
                           z3="2.02649"
                           zFract="0.07608328"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92328"
                           xFract="0.34891713"
                           y3="0.60536"
                           yFract="0.06824615"
                           z3="2.01698"
                           zFract="0.07572623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16894"
                           xFract="0.34887691"
                           y3="2.76362"
                           yFract="0.31156076"
                           z3="2.0328"
                           zFract="0.07632018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99078"
                           xFract="0.27456255"
                           y3="2.04136"
                           yFract="0.23013572"
                           z3="26.51356"
                           zFract="0.99543475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.95032"
                           xFract="0.28292334"
                           y3="8.75116"
                           yFract="0.98657488"
                           z3="0.00146"
                           zFract="0.00005481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.5315"
                           xFract="0.03028303"
                           y3="2.1154"
                           yFract="0.23848273"
                           z3="0.03815"
                           zFract="0.00143232"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48076"
                           xFract="0.08268726"
                           y3="2.82989"
                           yFract="0.31903181"
                           z3="14.96247"
                           zFract="0.56175642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18158"
                           xFract="0.0872274"
                           y3="0.4991"
                           yFract="0.05626677"
                           z3="14.74372"
                           zFract="0.55354359"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67968"
                           xFract="0.01351834"
                           y3="4.40152"
                           yFract="0.49621182"
                           z3="0.01388"
                           zFract="0.00052112"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36619"
                           xFract="0.33260102"
                           y3="5.12606"
                           yFract="0.5778939"
                           z3="14.69075"
                           zFract="0.55155487"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.56002"
                           xFract="0.32691427"
                           y3="7.29472"
                           yFract="0.82238097"
                           z3="14.72247"
                           zFract="0.55274577"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.25643"
                           xFract="0.22914784"
                           y3="6.77126"
                           yFract="0.76336794"
                           z3="12.65144"
                           zFract="0.47499027"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.00859"
                           xFract="0.23648686"
                           y3="4.47974"
                           yFract="0.50503007"
                           z3="12.59856"
                           zFract="0.47300492"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.00092"
                           xFract="0.99501685"
                           y3="6.59822"
                           yFract="0.74386002"
                           z3="12.61533"
                           zFract="0.47363454"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.62136"
                           xFract="0.98172815"
                           y3="4.4445"
                           yFract="0.50105724"
                           z3="12.65759"
                           zFract="0.47522117"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.84486"
                           xFract="0.40151752"
                           y3="8.19663"
                           yFract="0.92405912"
                           z3="10.56043"
                           zFract="0.39648463"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.62775"
                           xFract="0.40906938"
                           y3="5.95456"
                           yFract="0.67129607"
                           z3="10.49962"
                           zFract="0.39420156"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.35045"
                           xFract="0.15986663"
                           y3="8.16319"
                           yFract="0.92028921"
                           z3="10.46789"
                           zFract="0.39301027"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.02261"
                           xFract="0.15113089"
                           y3="6.01828"
                           yFract="0.67847964"
                           z3="10.49005"
                           zFract="0.39384226"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.0929"
                           xFract="0.43768044"
                           y3="7.9847"
                           yFract="0.90016688"
                           z3="4.09282"
                           zFract="0.15366232"/>
                     <atom elementType="Cu"
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                           xFract="0.42315898"
                           y3="5.80217"
                           yFract="0.65411616"
                           z3="4.0829"
                           zFract="0.15328988"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.59878"
                           xFract="0.19117468"
                           y3="8.03789"
                           yFract="0.90616334"
                           z3="4.19867"
                           zFract="0.1576364"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.24216"
                           xFract="0.18287701"
                           y3="5.83536"
                           yFract="0.65785788"
                           z3="4.14536"
                           zFract="0.15563491"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="4.0061"
                           xFract="0.10779685"
                           y3="5.0264"
                           yFract="0.56665859"
                           z3="2.11585"
                           zFract="0.07943824"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.27432"
                           xFract="0.10553206"
                           y3="7.2632"
                           yFract="0.81882752"
                           z3="1.98919"
                           zFract="0.07468287"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.63547"
                           xFract="0.35985657"
                           y3="5.10894"
                           yFract="0.57596385"
                           z3="2.02425"
                           zFract="0.07599918"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.9152"
                           xFract="0.36497578"
                           y3="7.23468"
                           yFract="0.81561228"
                           z3="2.08525"
                           zFract="0.07828939"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.62226"
                           xFract="0.27393613"
                           y3="6.61033"
                           yFract="0.74522526"
                           z3="26.47198"
                           zFract="0.99387366"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.36895"
                           xFract="0.27776598"
                           y3="4.37159"
                           yFract="0.49283762"
                           z3="26.62497"
                           zFract="0.99961757"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.03712"
                           xFract="0.02531311"
                           y3="6.54343"
                           yFract="0.73768319"
                           z3="26.60302"
                           zFract="0.99879347"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.04755"
                           xFract="0.08201764"
                           y3="7.28758"
                           yFract="0.82157604"
                           z3="14.66856"
                           zFract="0.55072176"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.65652"
                           xFract="0.06912766"
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                           yFract="0.57573613"
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               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2142"
                           xFract="0.01685519"
                           y3="8.73224"
                           yFract="0.9844419"
                           z3="26.61884"
                           zFract="0.99938742"/>
                     <atom elementType="Cu"
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                           x3="3.59561"
                           xFract="0.31733902"
                           y3="0.59803"
                           yFract="0.06741979"
                           z3="14.77531"
                           zFract="0.55472962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.10235"
                           xFract="0.33261257"
                           y3="2.93682"
                           yFract="0.33108672"
                           z3="14.83475"
                           zFract="0.55696126"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71128"
                           xFract="0.24024962"
                           y3="2.16598"
                           yFract="0.24418494"
                           z3="12.7317"
                           zFract="0.47800358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.33956"
                           xFract="0.2270629"
                           y3="0.02403"
                           yFract="0.00270906"
                           z3="12.65022"
                           zFract="0.47494447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36235"
                           xFract="0.97973276"
                           y3="2.29923"
                           yFract="0.25920707"
                           z3="12.76685"
                           zFract="0.47932326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25905"
                           xFract="0.98997444"
                           y3="8.86682"
                           yFract="0.99961398"
                           z3="12.63295"
                           zFract="0.47429607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42184"
                           xFract="0.42303814"
                           y3="3.61805"
                           yFract="0.40788618"
                           z3="10.44936"
                           zFract="0.39231458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.98252"
                           xFract="0.39938629"
                           y3="1.54467"
                           yFract="0.17414064"
                           z3="10.62168"
                           zFract="0.39878422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88864"
                           xFract="0.16508182"
                           y3="3.80669"
                           yFract="0.42915279"
                           z3="10.52799"
                           zFract="0.39526669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47721"
                           xFract="0.1557958"
                           y3="1.52676"
                           yFract="0.17212153"
                           z3="10.44379"
                           zFract="0.39210545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46717"
                           xFract="0.42968361"
                           y3="3.57867"
                           yFract="0.40344662"
                           z3="4.19857"
                           zFract="0.15763264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25368"
                           xFract="0.43582514"
                           y3="1.36789"
                           yFract="0.15421109"
                           z3="4.15579"
                           zFract="0.15602649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91513"
                           xFract="0.17942032"
                           y3="3.5982"
                           yFract="0.40564836"
                           z3="4.07668"
                           zFract="0.15305636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70279"
                           xFract="0.18275876"
                           y3="1.43914"
                           yFract="0.16224356"
                           z3="4.1580"
                           zFract="0.15610947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.46987"
                           xFract="0.11606893"
                           y3="0.48677"
                           yFract="0.05487673"
                           z3="2.03623"
                           zFract="0.07644896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69763"
                           xFract="0.10246517"
                           y3="2.85465"
                           yFract="0.32182316"
                           z3="2.02909"
                           zFract="0.07618089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92082"
                           xFract="0.3484047"
                           y3="0.61019"
                           yFract="0.06879067"
                           z3="2.01867"
                           zFract="0.07578968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16997"
                           xFract="0.34866745"
                           y3="2.76912"
                           yFract="0.31218081"
                           z3="2.03289"
                           zFract="0.07632356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98945"
                           xFract="0.27463506"
                           y3="2.03777"
                           yFract="0.22973099"
                           z3="26.50641"
                           zFract="0.99516631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94821"
                           xFract="0.2833915"
                           y3="8.7392"
                           yFract="0.98522655"
                           z3="0.00465"
                           zFract="0.00017458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52264"
                           xFract="0.02985374"
                           y3="2.10767"
                           yFract="0.23761127"
                           z3="0.0346"
                           zFract="0.00129903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48891"
                           xFract="0.08327497"
                           y3="2.83358"
                           yFract="0.3194478"
                           z3="14.98329"
                           zFract="0.5625381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18278"
                           xFract="0.08707455"
                           y3="0.50389"
                           yFract="0.05680678"
                           z3="14.75351"
                           zFract="0.55391115"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68449"
                           xFract="0.01449414"
                           y3="4.39254"
                           yFract="0.49519945"
                           z3="0.01954"
                           zFract="0.00073362"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36964"
                           xFract="0.33273042"
                           y3="5.12974"
                           yFract="0.57830877"
                           z3="14.68104"
                           zFract="0.55119031"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.32629649"
                           y3="7.29818"
                           yFract="0.82277104"
                           z3="14.71915"
                           zFract="0.55262113"/>
                     <atom elementType="Cu"
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                           xFract="0.22980388"
                           y3="6.76797"
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                     <atom elementType="Cu"
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                           xFract="0.23666155"
                           y3="4.47697"
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                           zFract="0.47291031"/>
                     <atom elementType="Cu"
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                           x3="13.99516"
                           xFract="0.99495786"
                           y3="6.58929"
                           yFract="0.74285329"
                           z3="12.61218"
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                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.98249913"
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                           xFract="0.4014702"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.20319"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.03987"
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                           zFract="0.0794405"/>
                     <atom elementType="Cu"
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                           y3="7.2706"
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                           z3="1.99665"
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                     <atom elementType="Cu"
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                           y3="5.1108"
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                           z3="2.02168"
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                     <atom elementType="Cu"
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                           y3="7.24025"
                           yFract="0.81624022"
                           z3="2.07512"
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                     <atom elementType="Cu"
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                           y3="6.60677"
                           yFract="0.74482392"
                           z3="26.47521"
                           zFract="0.99399492"/>
                     <atom elementType="Cu"
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                           xFract="0.27823218"
                           y3="4.3681"
                           yFract="0.49244417"
                           z3="26.62005"
                           zFract="0.99943285"/>
                     <atom elementType="Cu"
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                           x3="4.0380"
                           xFract="0.02539283"
                           y3="6.54354"
                           yFract="0.73769559"
                           z3="26.61108"
                           zFract="0.99909608"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.05161"
                           xFract="0.08195463"
                           y3="7.29573"
                           yFract="0.82249484"
                           z3="14.66174"
                           zFract="0.55046571"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.6550"
                           xFract="0.06870249"
                           y3="5.11183"
                           yFract="0.57628966"
                           z3="14.68017"
                           zFract="0.55115765"/>
                     <atom elementType="Cu"
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                           x3="5.30431"
                           xFract="0.51665852"
                           y3="0.02156"
                           yFract="0.0024306"
                           z3="0.07554"
                           zFract="0.0028361"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85886"
                           xFract="0.82858123"
                           y3="0.64456"
                           yFract="0.07266542"
                           z3="14.64544"
                           zFract="0.54985373"/>
                     <atom elementType="Cu"
                           id="a67"
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               <molecule id="calculation.position.95">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="5.21599"
                           xFract="0.01705419"
                           y3="8.73181"
                           yFract="0.98439343"
                           z3="26.62079"
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                           x3="3.59405"
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                           y3="0.60217"
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                           z3="14.78513"
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                           y3="2.93794"
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                           z3="14.84464"
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                     <atom elementType="Cu"
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                           y3="2.16878"
                           yFract="0.2445006"
                           z3="12.74179"
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                     <atom elementType="Cu"
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                           xFract="0.22720119"
                           y3="0.0191"
                           yFract="0.00215327"
                           z3="12.64382"
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                     <atom elementType="Cu"
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                           x3="11.36247"
                           xFract="0.98002744"
                           y3="2.29421"
                           yFract="0.25864113"
                           z3="12.77358"
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                     <atom elementType="Cu"
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                           x3="10.13795"
                           xFract="0.9897092"
                           y3="0.00152"
                           yFract="0.00017136"
                           z3="12.63172"
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                           x3="6.42101"
                           xFract="0.42348133"
                           y3="3.60875"
                           yFract="0.40683773"
                           z3="10.44762"
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                     <atom elementType="Cu"
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                           y3="1.53485"
                           yFract="0.17303357"
                           z3="10.61042"
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                           xFract="0.16465284"
                           y3="3.80299"
                           yFract="0.42873566"
                           z3="10.52291"
                           zFract="0.39507596"/>
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                           id="a11"
                           x3="2.47893"
                           xFract="0.15577941"
                           y3="1.53003"
                           yFract="0.17249018"
                           z3="10.44717"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
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                           z3="8.36295"
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                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.33333332"
                           y3="0.73919"
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                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           yFract="0.24999988"
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                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
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                           y3="3.57663"
                           yFract="0.40321664"
                           z3="4.19397"
                           zFract="0.15745994"/>
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                           xFract="0.43527965"
                           y3="1.38091"
                           yFract="0.15567892"
                           z3="4.15757"
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                     <atom elementType="Cu"
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                           xFract="0.17949015"
                           y3="3.60046"
                           yFract="0.40590315"
                           z3="4.08091"
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                     <atom elementType="Cu"
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                           xFract="0.18194253"
                           y3="1.44593"
                           yFract="0.16300904"
                           z3="4.15262"
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                           x3="1.46472"
                           xFract="0.11506501"
                           y3="0.49566"
                           yFract="0.05587896"
                           z3="2.03444"
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                     <atom elementType="Cu"
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                           x3="2.68515"
                           xFract="0.10116386"
                           y3="2.85612"
                           yFract="0.32198888"
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                           xFract="0.34793041"
                           y3="0.61514"
                           yFract="0.06934871"
                           z3="2.02121"
                           zFract="0.07588504"/>
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                           x3="5.1718"
                           xFract="0.34851298"
                           y3="2.77503"
                           yFract="0.31284708"
                           z3="2.03281"
                           zFract="0.07632056"/>
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                           x3="3.98824"
                           xFract="0.27466067"
                           y3="2.03522"
                           yFract="0.22944352"
                           z3="26.49949"
                           zFract="0.9949065"/>
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                           xFract="0.28379816"
                           y3="8.72698"
                           yFract="0.98384891"
                           z3="0.00735"
                           zFract="0.00027595"/>
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                           x3="1.51302"
                           xFract="0.02936376"
                           y3="2.0997"
                           yFract="0.23671276"
                           z3="0.03081"
                           zFract="0.00115674"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.49692"
                           xFract="0.0838445"
                           y3="2.83735"
                           yFract="0.31987282"
                           z3="15.0034"
                           zFract="0.56329311"/>
                     <atom elementType="Cu"
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                           x3="1.18337"
                           xFract="0.08678662"
                           y3="0.51002"
                           yFract="0.05749785"
                           z3="14.76355"
                           zFract="0.5542881"/>
                     <atom elementType="Cu"
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                           x3="2.6900"
                           xFract="0.01556308"
                           y3="4.38312"
                           yFract="0.49413747"
                           z3="0.02509"
                           zFract="0.00094199"/>
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                           y3="5.13332"
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                           y3="7.30134"
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                           yFract="0.07236216"
                           z3="14.63342"
                           zFract="0.54940245"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.21815"
                           xFract="0.01726113"
                           y3="8.73188"
                           yFract="0.98440132"
                           z3="26.62255"
                           zFract="0.99952671"/>
                     <atom elementType="Cu"
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                           x3="3.59362"
                           xFract="0.3166594"
                           y3="0.60664"
                           yFract="0.06839045"
                           z3="14.79484"
                           zFract="0.55546286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09932"
                           xFract="0.33219048"
                           y3="2.93906"
                           yFract="0.33133925"
                           z3="14.8540"
                           zFract="0.55768398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70204"
                           xFract="0.23899632"
                           y3="2.17221"
                           yFract="0.24488728"
                           z3="12.75185"
                           zFract="0.4787601"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.33748"
                           xFract="0.22739364"
                           y3="0.01456"
                           yFract="0.00164144"
                           z3="12.63693"
                           zFract="0.4744455"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3633"
                           xFract="0.98042583"
                           y3="2.28858"
                           yFract="0.25800643"
                           z3="12.77981"
                           zFract="0.47980984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.1375"
                           xFract="0.98937272"
                           y3="0.00671"
                           yFract="0.00075646"
                           z3="12.62999"
                           zFract="0.47418494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41975"
                           xFract="0.42383801"
                           y3="3.60024"
                           yFract="0.40587834"
                           z3="10.44617"
                           zFract="0.39219481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0007"
                           xFract="0.40227734"
                           y3="1.52487"
                           yFract="0.17190846"
                           z3="10.5984"
                           zFract="0.39791019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.87491"
                           xFract="0.1641917"
                           y3="3.7987"
                           yFract="0.42825202"
                           z3="10.51767"
                           zFract="0.39487923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48101"
                           xFract="0.15578857"
                           y3="1.53347"
                           yFract="0.17287799"
                           z3="10.45114"
                           zFract="0.39238141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46779"
                           xFract="0.42995214"
                           y3="3.57498"
                           yFract="0.40303062"
                           z3="4.18884"
                           zFract="0.15726733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25686"
                           xFract="0.43467962"
                           y3="1.39372"
                           yFract="0.15712307"
                           z3="4.15929"
                           zFract="0.1561579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9194"
                           xFract="0.17958637"
                           y3="3.60265"
                           yFract="0.40615004"
                           z3="4.08595"
                           zFract="0.15340439"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69349"
                           xFract="0.18111348"
                           y3="1.45222"
                           yFract="0.16371815"
                           z3="4.14719"
                           zFract="0.15570361"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45905"
                           xFract="0.11396015"
                           y3="0.50544"
                           yFract="0.05698152"
                           z3="2.03303"
                           zFract="0.07632882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67258"
                           xFract="0.09987292"
                           y3="2.85725"
                           yFract="0.32211628"
                           z3="2.03495"
                           zFract="0.0764009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91728"
                           xFract="0.34749427"
                           y3="0.62021"
                           yFract="0.06992029"
                           z3="2.02456"
                           zFract="0.07601082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17433"
                           xFract="0.34840374"
                           y3="2.78135"
                           yFract="0.31355958"
                           z3="2.03253"
                           zFract="0.07631005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9871"
                           xFract="0.27463561"
                           y3="2.03369"
                           yFract="0.22927103"
                           z3="26.49285"
                           zFract="0.99465721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94167"
                           xFract="0.28413964"
                           y3="8.7146"
                           yFract="0.98245323"
                           z3="0.00954"
                           zFract="0.00035817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50273"
                           xFract="0.02882134"
                           y3="2.0915"
                           yFract="0.23578832"
                           z3="0.02679"
                           zFract="0.00100581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50473"
                           xFract="0.08438886"
                           y3="2.84122"
                           yFract="0.32030911"
                           z3="15.02274"
                           zFract="0.56401922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18336"
                           xFract="0.08636401"
                           y3="0.5175"
                           yFract="0.05834112"
                           z3="14.77377"
                           zFract="0.5546718"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69625"
                           xFract="0.01672739"
                           y3="4.37329"
                           yFract="0.49302927"
                           z3="0.03048"
                           zFract="0.00114435"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.3737"
                           xFract="0.33272941"
                           y3="5.13679"
                           yFract="0.57910357"
                           z3="14.66149"
                           zFract="0.55045632"/>
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                           xFract="0.32519351"
                           y3="7.30422"
                           yFract="0.82345197"
                           z3="14.71322"
                           zFract="0.55239849"/>
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                           xFract="0.23143696"
                           y3="6.75767"
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                           z3="12.63356"
                           zFract="0.47431898"/>
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                           y3="4.46988"
                           yFract="0.50391849"
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                           zFract="0.47274474"/>
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                           xFract="0.99469396"
                           y3="6.57362"
                           yFract="0.74108671"
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                           xFract="0.98421847"
                           y3="4.42353"
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                           z3="10.56674"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.28456"
                           yFract="0.82123557"
                           z3="2.01286"
                           zFract="0.07557155"/>
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                           y3="5.1126"
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                           z3="2.01566"
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                     <atom elementType="Cu"
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                           y3="7.25165"
                           yFract="0.81752541"
                           z3="2.05341"
                           zFract="0.07709397"/>
                     <atom elementType="Cu"
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                           xFract="0.27483733"
                           y3="6.5994"
                           yFract="0.74399305"
                           z3="26.48319"
                           zFract="0.99429453"/>
                     <atom elementType="Cu"
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                           xFract="0.27905759"
                           y3="4.36087"
                           yFract="0.49162908"
                           z3="26.61055"
                           zFract="0.99907618"/>
                     <atom elementType="Cu"
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                           x3="4.03935"
                           xFract="0.0255314"
                           y3="6.54342"
                           yFract="0.73768206"
                           z3="26.62677"
                           zFract="0.99968515"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.05758"
                           xFract="0.08165026"
                           y3="7.31147"
                           yFract="0.82426931"
                           z3="14.64935"
                           zFract="0.55000053"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.65406"
                           xFract="0.06810115"
                           y3="5.12087"
                           yFract="0.5773088"
                           z3="14.68737"
                           zFract="0.55142797"/>
                     <atom elementType="Cu"
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                           x3="5.2917"
                           xFract="0.51589636"
                           y3="0.01324"
                           yFract="0.00149263"
                           z3="0.0760"
                           zFract="0.00285337"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85921"
                           xFract="0.82890965"
                           y3="0.63934"
                           yFract="0.07207693"
                           z3="14.62148"
                           zFract="0.54895417"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22069"
                           xFract="0.01747868"
                           y3="8.73242"
                           yFract="0.98446219"
                           z3="26.62409"
                           zFract="0.99958453"/>
                     <atom elementType="Cu"
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                           x3="3.59431"
                           xFract="0.31645902"
                           y3="0.61139"
                           yFract="0.06892595"
                           z3="14.80437"
                           zFract="0.55582066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09668"
                           xFract="0.33186847"
                           y3="2.9402"
                           yFract="0.33146777"
                           z3="14.8628"
                           zFract="0.55801437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69719"
                           xFract="0.23829733"
                           y3="2.17621"
                           yFract="0.24533823"
                           z3="12.76182"
                           zFract="0.47913442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.33761"
                           xFract="0.227638"
                           y3="0.01045"
                           yFract="0.0011781"
                           z3="12.62967"
                           zFract="0.47417293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36483"
                           xFract="0.98092413"
                           y3="2.28239"
                           yFract="0.25730859"
                           z3="12.78554"
                           zFract="0.48002497"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.13654"
                           xFract="0.9889808"
                           y3="0.0120"
                           yFract="0.00135284"
                           z3="12.62776"
                           zFract="0.47410122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41807"
                           xFract="0.42410633"
                           y3="3.59257"
                           yFract="0.40501366"
                           z3="10.44503"
                           zFract="0.39215201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.00998"
                           xFract="0.403751"
                           y3="1.5148"
                           yFract="0.1707732"
                           z3="10.58573"
                           zFract="0.3974345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8671"
                           xFract="0.16370483"
                           y3="3.79381"
                           yFract="0.42770074"
                           z3="10.51231"
                           zFract="0.39467799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48344"
                           xFract="0.15582233"
                           y3="1.53708"
                           yFract="0.17328497"
                           z3="10.45566"
                           zFract="0.39255111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46787"
                           xFract="0.43002647"
                           y3="3.5738"
                           yFract="0.40289759"
                           z3="4.18321"
                           zFract="0.15705596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25745"
                           xFract="0.43403262"
                           y3="1.40622"
                           yFract="0.15853228"
                           z3="4.16095"
                           zFract="0.15622022"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92184"
                           xFract="0.17970115"
                           y3="3.60484"
                           yFract="0.40639693"
                           z3="4.09171"
                           zFract="0.15362065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68827"
                           xFract="0.18027859"
                           y3="1.45799"
                           yFract="0.16436864"
                           z3="4.14177"
                           zFract="0.15550012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45293"
                           xFract="0.11276345"
                           y3="0.51607"
                           yFract="0.05817991"
                           z3="2.03204"
                           zFract="0.07629165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66006"
                           xFract="0.09860546"
                           y3="2.85805"
                           yFract="0.32220646"
                           z3="2.03818"
                           zFract="0.07652217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91619"
                           xFract="0.34709417"
                           y3="0.62542"
                           yFract="0.07050764"
                           z3="2.02868"
                           zFract="0.0761655"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17744"
                           xFract="0.34832802"
                           y3="2.78808"
                           yFract="0.31431829"
                           z3="2.03203"
                           zFract="0.07629127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98599"
                           xFract="0.27455824"
                           y3="2.03314"
                           yFract="0.22920902"
                           z3="26.48654"
                           zFract="0.9944203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.9373"
                           xFract="0.28441139"
                           y3="8.70221"
                           yFract="0.98105643"
                           z3="0.01121"
                           zFract="0.00042087"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.49187"
                           xFract="0.02823511"
                           y3="2.08309"
                           yFract="0.23484021"
                           z3="0.02254"
                           zFract="0.00084625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.51231"
                           xFract="0.08490514"
                           y3="2.84519"
                           yFract="0.32075667"
                           z3="15.04127"
                           zFract="0.56471492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18278"
                           xFract="0.0858119"
                           y3="0.52629"
                           yFract="0.05933208"
                           z3="14.78409"
                           zFract="0.55505926"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70323"
                           xFract="0.01798494"
                           y3="4.36307"
                           yFract="0.4918771"
                           z3="0.03569"
                           zFract="0.00133996"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.37424"
                           xFract="0.33259386"
                           y3="5.14013"
                           yFract="0.57948011"
                           z3="14.65176"
                           zFract="0.55009101"/>
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                           xFract="0.32471624"
                           y3="7.30685"
                           yFract="0.82374847"
                           z3="14.71061"
                           zFract="0.5523005"/>
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                           xFract="0.23238353"
                           y3="6.75075"
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                           xFract="0.23751406"
                           y3="4.46557"
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                           xFract="0.99450439"
                           y3="6.56692"
                           yFract="0.74033137"
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                           zFract="0.47326773"/>
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                           y3="4.41598"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.05615"
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                     <atom elementType="Cu"
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                           zFract="0.15541339"/>
                     <atom elementType="Cu"
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                           y3="5.0808"
                           yFract="0.57279145"
                           z3="2.11185"
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                     <atom elementType="Cu"
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                           y3="7.29108"
                           yFract="0.82197061"
                           z3="2.02152"
                           zFract="0.07589668"/>
                     <atom elementType="Cu"
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                           xFract="0.36213737"
                           y3="5.11261"
                           yFract="0.5763776"
                           z3="2.01229"
                           zFract="0.07555015"/>
                     <atom elementType="Cu"
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                           y3="7.25742"
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                           z3="2.04216"
                           zFract="0.0766716"/>
                     <atom elementType="Cu"
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                           xFract="0.27510943"
                           y3="6.59556"
                           yFract="0.74356014"
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                     <atom elementType="Cu"
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                           x3="5.37751"
                           xFract="0.27941455"
                           y3="4.35717"
                           yFract="0.49121196"
                           z3="26.60601"
                           zFract="0.99890573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.03985"
                           xFract="0.02559205"
                           y3="6.54321"
                           yFract="0.73765839"
                           z3="26.63444"
                           zFract="0.99997311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.05946"
                           xFract="0.08141218"
                           y3="7.31895"
                           yFract="0.82511258"
                           z3="14.64374"
                           zFract="0.54978991"/>
                     <atom elementType="Cu"
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                           x3="3.65469"
                           xFract="0.06793098"
                           y3="5.12498"
                           yFract="0.57777215"
                           z3="14.69129"
                           zFract="0.55157514"/>
                     <atom elementType="Cu"
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                           x3="5.28536"
                           xFract="0.51561445"
                           y3="0.00726"
                           yFract="0.00081847"
                           z3="0.07497"
                           zFract="0.0028147"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.8592"
                           xFract="0.82903888"
                           y3="0.63703"
                           yFract="0.07181651"
                           z3="14.60966"
                           zFract="0.54851039"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22356"
                           xFract="0.01770477"
                           y3="8.73338"
                           yFract="0.98457042"
                           z3="26.62541"
                           zFract="0.99963409"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.5961"
                           xFract="0.31635194"
                           y3="0.61639"
                           yFract="0.06948963"
                           z3="14.81367"
                           zFract="0.55616982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.09333"
                           xFract="0.33147545"
                           y3="2.94137"
                           yFract="0.33159967"
                           z3="14.87103"
                           zFract="0.55832336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69225"
                           xFract="0.23756193"
                           y3="2.1807"
                           yFract="0.24584442"
                           z3="12.77164"
                           zFract="0.4795031"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.33852"
                           xFract="0.22793203"
                           y3="0.00681"
                           yFract="0.00076774"
                           z3="12.62214"
                           zFract="0.47389022"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36705"
                           xFract="0.98151685"
                           y3="2.27572"
                           yFract="0.25655664"
                           z3="12.79078"
                           zFract="0.4802217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.13514"
                           xFract="0.98854649"
                           y3="0.01728"
                           yFract="0.00194809"
                           z3="12.62502"
                           zFract="0.47399835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41599"
                           xFract="0.42428599"
                           y3="3.58578"
                           yFract="0.40424818"
                           z3="10.44424"
                           zFract="0.39212235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.01928"
                           xFract="0.40522774"
                           y3="1.50471"
                           yFract="0.16963569"
                           z3="10.57253"
                           zFract="0.39693892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.85872"
                           xFract="0.16319557"
                           y3="3.78833"
                           yFract="0.42708295"
                           z3="10.5069"
                           zFract="0.39447488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48618"
                           xFract="0.15587734"
                           y3="1.54085"
                           yFract="0.17370999"
                           z3="10.46074"
                           zFract="0.39274183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46779"
                           xFract="0.43005417"
                           y3="3.57317"
                           yFract="0.40282657"
                           z3="4.17712"
                           zFract="0.15682731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25738"
                           xFract="0.43334654"
                           y3="1.41827"
                           yFract="0.15989075"
                           z3="4.16253"
                           zFract="0.15627954"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9244"
                           xFract="0.1798237"
                           y3="3.6071"
                           yFract="0.40665172"
                           z3="4.0981"
                           zFract="0.15386056"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68274"
                           xFract="0.17944613"
                           y3="1.46318"
                           yFract="0.16495375"
                           z3="4.13641"
                           zFract="0.15529888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44646"
                           xFract="0.11148916"
                           y3="0.52747"
                           yFract="0.05946511"
                           z3="2.03148"
                           zFract="0.07627062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64768"
                           xFract="0.09736802"
                           y3="2.85856"
                           yFract="0.32226396"
                           z3="2.04158"
                           zFract="0.07664982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91557"
                           xFract="0.34673094"
                           y3="0.63079"
                           yFract="0.07111304"
                           z3="2.03351"
                           zFract="0.07634684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18101"
                           xFract="0.34827466"
                           y3="2.79521"
                           yFract="0.3151221"
                           z3="2.03126"
                           zFract="0.07626237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9849"
                           xFract="0.27442983"
                           y3="2.03353"
                           yFract="0.22925299"
                           z3="26.48062"
                           zFract="0.99419804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.93224"
                           xFract="0.28460675"
                           y3="8.68998"
                           yFract="0.97967766"
                           z3="0.01235"
                           zFract="0.00046367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.48057"
                           xFract="0.02761606"
                           y3="2.0745"
                           yFract="0.2338718"
                           z3="0.01806"
                           zFract="0.00067805"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5196"
                           xFract="0.08538802"
                           y3="2.84925"
                           yFract="0.32121438"
                           z3="15.05895"
                           zFract="0.5653787"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18166"
                           xFract="0.08513549"
                           y3="0.53635"
                           yFract="0.06046621"
                           z3="14.79444"
                           zFract="0.55544784"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71095"
                           xFract="0.01933617"
                           y3="4.35247"
                           yFract="0.4906821"
                           z3="0.04069"
                           zFract="0.00152768"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.37376"
                           xFract="0.33236606"
                           y3="5.14334"
                           yFract="0.57984199"
                           z3="14.64215"
                           zFract="0.54973021"/>
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                           xFract="0.32429377"
                           y3="7.30927"
                           yFract="0.82402129"
                           z3="14.7082"
                           zFract="0.55221002"/>
                     <atom elementType="Cu"
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                           xFract="0.23339279"
                           y3="6.74277"
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                           z3="12.6171"
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                           xFract="0.23789844"
                           y3="4.46076"
                           yFract="0.50289033"
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                     <atom elementType="Cu"
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                           x3="13.97196"
                           xFract="0.99428856"
                           y3="6.56098"
                           yFract="0.73966172"
                           z3="12.60417"
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                           xFract="0.98613534"
                           y3="4.40823"
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                           z3="12.68702"
                           zFract="0.4763261"/>
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                           y3="8.19094"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.90879911"
                           z3="4.21735"
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                     <atom elementType="Cu"
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                           y3="5.85965"
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                     <atom elementType="Cu"
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                           y3="5.09421"
                           yFract="0.57430325"
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                     <atom elementType="Cu"
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                           y3="7.29725"
                           yFract="0.8226662"
                           z3="2.03048"
                           zFract="0.07623308"/>
                     <atom elementType="Cu"
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                           y3="5.11207"
                           yFract="0.57631672"
                           z3="2.00875"
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                     <atom elementType="Cu"
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                           y3="7.26318"
                           yFract="0.81882527"
                           z3="2.03087"
                           zFract="0.07624772"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.62605"
                           xFract="0.27536194"
                           y3="6.5916"
                           yFract="0.74311371"
                           z3="26.49303"
                           zFract="0.99466396"/>
                     <atom elementType="Cu"
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                           xFract="0.27973472"
                           y3="4.35343"
                           yFract="0.49079033"
                           z3="26.60163"
                           zFract="0.99874128"/>
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                           id="a62"
                           x3="4.04027"
                           xFract="0.02564884"
                           y3="6.54293"
                           yFract="0.73762682"
                           z3="0.00685"
                           zFract="0.00025718"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.0606"
                           xFract="0.08111932"
                           y3="7.32612"
                           yFract="0.8259209"
                           z3="14.63849"
                           zFract="0.5495928"/>
                     <atom elementType="Cu"
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                           x3="3.65607"
                           xFract="0.06784982"
                           y3="5.12881"
                           yFract="0.57820393"
                           z3="14.6954"
                           zFract="0.55172945"/>
                     <atom elementType="Cu"
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                           x3="5.27906"
                           xFract="0.5154024"
                           y3="0.00011"
                           yFract="0.0000124"
                           z3="0.07317"
                           zFract="0.00274712"/>
                     <atom elementType="Cu"
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                           x3="8.85901"
                           xFract="0.82913645"
                           y3="0.63497"
                           yFract="0.07158428"
                           z3="14.59803"
                           zFract="0.54807375"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.22674"
                           xFract="0.01794084"
                           y3="8.7347"
                           yFract="0.98471923"
                           z3="26.62649"
                           zFract="0.99967464"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.59897"
                           xFract="0.31633903"
                           y3="0.62159"
                           yFract="0.07007586"
                           z3="14.8227"
                           zFract="0.55650885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08931"
                           xFract="0.3310142"
                           y3="2.94259"
                           yFract="0.33173721"
                           z3="14.87867"
                           zFract="0.5586102"/>
                     <atom elementType="Cu"
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                           x3="3.6873"
                           xFract="0.23680131"
                           y3="2.18562"
                           yFract="0.24639908"
                           z3="12.78127"
                           zFract="0.47986465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.34017"
                           xFract="0.22827124"
                           y3="0.00365"
                           yFract="0.00041149"
                           z3="12.61446"
                           zFract="0.47360188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3699"
                           xFract="0.98219532"
                           y3="2.26862"
                           yFract="0.25575621"
                           z3="12.79553"
                           zFract="0.48040004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.1334"
                           xFract="0.98808913"
                           y3="0.02238"
                           yFract="0.00252304"
                           z3="12.62177"
                           zFract="0.47387633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41354"
                           xFract="0.42437711"
                           y3="3.57992"
                           yFract="0.40358754"
                           z3="10.44379"
                           zFract="0.39210545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02851"
                           xFract="0.40669539"
                           y3="1.49466"
                           yFract="0.16850269"
                           z3="10.5589"
                           zFract="0.39642719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84985"
                           xFract="0.16267116"
                           y3="3.78227"
                           yFract="0.42639976"
                           z3="10.50149"
                           zFract="0.39427176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48921"
                           xFract="0.15595333"
                           y3="1.54475"
                           yFract="0.17414966"
                           z3="10.46634"
                           zFract="0.39295208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46754"
                           xFract="0.43002976"
                           y3="3.57317"
                           yFract="0.40282657"
                           z3="4.17063"
                           zFract="0.15658365"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25665"
                           xFract="0.43262647"
                           y3="1.42978"
                           yFract="0.16118835"
                           z3="4.16403"
                           zFract="0.15633586"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92702"
                           xFract="0.17994421"
                           y3="3.6095"
                           yFract="0.40692228"
                           z3="4.10502"
                           zFract="0.15412037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67694"
                           xFract="0.17862113"
                           y3="1.46777"
                           yFract="0.16547121"
                           z3="4.13119"
                           zFract="0.1551029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.43974"
                           xFract="0.11015102"
                           y3="0.53957"
                           yFract="0.06082922"
                           z3="2.03137"
                           zFract="0.07626649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63558"
                           xFract="0.09617201"
                           y3="2.85882"
                           yFract="0.32229327"
                           z3="2.04513"
                           zFract="0.07678311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91539"
                           xFract="0.34640165"
                           y3="0.63632"
                           yFract="0.07173647"
                           z3="2.03898"
                           zFract="0.07655221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18492"
                           xFract="0.34823252"
                           y3="2.80273"
                           yFract="0.31596988"
                           z3="2.03023"
                           zFract="0.07622369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98378"
                           xFract="0.2742489"
                           y3="2.0348"
                           yFract="0.22939617"
                           z3="26.47514"
                           zFract="0.9939923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.92653"
                           xFract="0.28472118"
                           y3="8.67806"
                           yFract="0.97833384"
                           z3="0.01295"
                           zFract="0.0004862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46896"
                           xFract="0.02697577"
                           y3="2.06575"
                           yFract="0.23288536"
                           z3="0.01334"
                           zFract="0.00050084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.52655"
                           xFract="0.08583208"
                           y3="2.85341"
                           yFract="0.32168337"
                           z3="15.07576"
                           zFract="0.56600982"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18004"
                           xFract="0.08434262"
                           y3="0.54761"
                           yFract="0.06173562"
                           z3="14.80474"
                           zFract="0.55583455"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71939"
                           xFract="0.0207763"
                           y3="4.34154"
                           yFract="0.48944989"
                           z3="0.04545"
                           zFract="0.00170639"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.37227"
                           xFract="0.33204697"
                           y3="5.14642"
                           yFract="0.58018922"
                           z3="14.63272"
                           zFract="0.54937617"/>
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                           xFract="0.32392439"
                           y3="7.31151"
                           yFract="0.82427382"
                           z3="14.70598"
                           zFract="0.55212667"/>
                     <atom elementType="Cu"
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                           xFract="0.23445003"
                           y3="6.7338"
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                           x3="13.96655"
                           xFract="0.99405349"
                           y3="6.55578"
                           yFract="0.73907549"
                           z3="12.60309"
                           zFract="0.473175"/>
                     <atom elementType="Cu"
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                           xFract="0.98714748"
                           y3="4.40032"
                           yFract="0.49607654"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.10729"
                           yFract="0.57577784"
                           z3="2.10618"
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                     <atom elementType="Cu"
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                           xFract="0.11065201"
                           y3="7.30307"
                           yFract="0.82332232"
                           z3="2.03968"
                           zFract="0.07657849"/>
                     <atom elementType="Cu"
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                           y3="5.11104"
                           yFract="0.5762006"
                           z3="2.0051"
                           zFract="0.0752802"/>
                     <atom elementType="Cu"
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                           y3="7.26889"
                           yFract="0.81946899"
                           z3="2.01974"
                           zFract="0.07582985"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.62603"
                           xFract="0.27559166"
                           y3="6.58749"
                           yFract="0.74265036"
                           z3="26.49858"
                           zFract="0.99487234"/>
                     <atom elementType="Cu"
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                           x3="5.37933"
                           xFract="0.28001444"
                           y3="4.34968"
                           yFract="0.49036756"
                           z3="26.59743"
                           zFract="0.9985836"/>
                     <atom elementType="Cu"
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                           x3="4.04063"
                           xFract="0.02570259"
                           y3="6.5426"
                           yFract="0.73758962"
                           z3="0.01433"
                           zFract="0.00053801"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.06102"
                           xFract="0.08077589"
                           y3="7.33294"
                           yFract="0.82668976"
                           z3="14.63356"
                           zFract="0.5494077"/>
                     <atom elementType="Cu"
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                           x3="3.65821"
                           xFract="0.06785865"
                           y3="5.13236"
                           yFract="0.57860414"
                           z3="14.69969"
                           zFract="0.55189051"/>
                     <atom elementType="Cu"
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                           x3="10.39413"
                           xFract="0.51526548"
                           y3="8.8621"
                           yFract="0.99908186"
                           z3="0.07068"
                           zFract="0.00265364"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85861"
                           xFract="0.82919717"
                           y3="0.6332"
                           yFract="0.07138473"
                           z3="14.58663"
                           zFract="0.54764575"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2302"
                           xFract="0.01818733"
                           y3="8.73632"
                           yFract="0.98490187"
                           z3="26.62733"
                           zFract="0.99970617"/>
                     <atom elementType="Cu"
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                           x3="3.60287"
                           xFract="0.31641823"
                           y3="0.62694"
                           yFract="0.070679"
                           z3="14.83139"
                           zFract="0.55683511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08468"
                           xFract="0.33049057"
                           y3="2.94386"
                           yFract="0.33188038"
                           z3="14.88571"
                           zFract="0.55887452"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68237"
                           xFract="0.23602236"
                           y3="2.1909"
                           yFract="0.24699433"
                           z3="12.79065"
                           zFract="0.48021682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.34254"
                           xFract="0.22865426"
                           y3="0.00096"
                           yFract="0.00010823"
                           z3="12.60673"
                           zFract="0.47331166"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37336"
                           xFract="0.98295307"
                           y3="2.26117"
                           yFract="0.25491632"
                           z3="12.7998"
                           zFract="0.48056035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.13142"
                           xFract="0.98762525"
                           y3="0.02718"
                           yFract="0.00306418"
                           z3="12.61804"
                           zFract="0.47373629"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41074"
                           xFract="0.42438163"
                           y3="3.57499"
                           yFract="0.40303175"
                           z3="10.4437"
                           zFract="0.39210208"/>
                     <atom elementType="Cu"
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                           x3="5.03759"
                           xFract="0.40814276"
                           y3="1.48471"
                           yFract="0.16738096"
                           z3="10.54495"
                           zFract="0.39590344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84056"
                           xFract="0.16213618"
                           y3="3.77567"
                           yFract="0.4256557"
                           z3="10.49614"
                           zFract="0.3940709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49248"
                           xFract="0.15604655"
                           y3="1.54876"
                           yFract="0.17460173"
                           z3="10.47244"
                           zFract="0.3931811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46715"
                           xFract="0.42995279"
                           y3="3.57386"
                           yFract="0.40290436"
                           z3="4.1638"
                           zFract="0.15632722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25531"
                           xFract="0.43188292"
                           y3="1.44065"
                           yFract="0.16241379"
                           z3="4.16544"
                           zFract="0.1563888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92964"
                           xFract="0.18005458"
                           y3="3.61208"
                           yFract="0.40721314"
                           z3="4.11237"
                           zFract="0.15439632"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67093"
                           xFract="0.17781001"
                           y3="1.47175"
                           yFract="0.1659199"
                           z3="4.12618"
                           zFract="0.1549148"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.43287"
                           xFract="0.10876384"
                           y3="0.55228"
                           yFract="0.0622621"
                           z3="2.03172"
                           zFract="0.07627964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62384"
                           xFract="0.09502411"
                           y3="2.85885"
                           yFract="0.32229665"
                           z3="2.0488"
                           zFract="0.07692089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91564"
                           xFract="0.34610532"
                           y3="0.64201"
                           yFract="0.07237794"
                           z3="2.04499"
                           zFract="0.07677785"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18903"
                           xFract="0.34818904"
                           y3="2.81062"
                           yFract="0.31685937"
                           z3="2.02891"
                           zFract="0.07617414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98264"
                           xFract="0.27402092"
                           y3="2.03687"
                           yFract="0.22962953"
                           z3="26.47014"
                           zFract="0.99380457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.9202"
                           xFract="0.28474745"
                           y3="8.66663"
                           yFract="0.97704526"
                           z3="0.01301"
                           zFract="0.00048845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.45715"
                           xFract="0.02632328"
                           y3="2.05687"
                           yFract="0.23188426"
                           z3="0.00838"
                           zFract="0.00031462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53313"
                           xFract="0.08623494"
                           y3="2.85766"
                           yFract="0.3221625"
                           z3="15.09165"
                           zFract="0.5666064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17798"
                           xFract="0.08344309"
                           y3="0.5600"
                           yFract="0.06313242"
                           z3="14.81492"
                           zFract="0.55621675"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72853"
                           xFract="0.02230167"
                           y3="4.33031"
                           yFract="0.48818386"
                           z3="0.04995"
                           zFract="0.00187534"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36979"
                           xFract="0.33163912"
                           y3="5.14936"
                           yFract="0.58052066"
                           z3="14.62352"
                           zFract="0.54903076"/>
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                           xFract="0.32360907"
                           y3="7.31364"
                           yFract="0.82451395"
                           z3="14.7039"
                           zFract="0.55204858"/>
                     <atom elementType="Cu"
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                           xFract="0.23553274"
                           y3="6.72398"
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                           zFract="0.47295048"/>
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                           y3="4.44974"
                           yFract="0.50164797"
                           z3="12.58485"
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                           xFract="0.99380809"
                           y3="6.5513"
                           yFract="0.73857043"
                           z3="12.60224"
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                     <atom elementType="Cu"
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                           xFract="0.98818381"
                           y3="4.39231"
                           yFract="0.49517352"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.22151"
                           zFract="0.15849391"/>
                     <atom elementType="Cu"
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                           y3="5.8669"
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                           z3="4.13665"
                           zFract="0.15530789"/>
                     <atom elementType="Cu"
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                           y3="5.11996"
                           yFract="0.57720621"
                           z3="2.10268"
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                     <atom elementType="Cu"
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                           xFract="0.11165155"
                           y3="7.30853"
                           yFract="0.82393786"
                           z3="2.04906"
                           zFract="0.07693065"/>
                     <atom elementType="Cu"
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                           y3="5.10958"
                           yFract="0.57603601"
                           z3="2.00139"
                           zFract="0.07514091"/>
                     <atom elementType="Cu"
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                           xFract="0.36492444"
                           y3="7.27451"
                           yFract="0.82010257"
                           z3="2.00893"
                           zFract="0.075424"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.2757972"
                           y3="6.58322"
                           yFract="0.74216898"
                           z3="26.50447"
                           zFract="0.99509347"/>
                     <atom elementType="Cu"
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                           x3="5.37963"
                           xFract="0.28025567"
                           y3="4.34592"
                           yFract="0.48994367"
                           z3="26.59342"
                           zFract="0.99843304"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.04096"
                           xFract="0.0257551"
                           y3="6.54224"
                           yFract="0.73754904"
                           z3="0.02172"
                           zFract="0.00081546"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.06073"
                           xFract="0.08038457"
                           y3="7.33938"
                           yFract="0.82741578"
                           z3="14.62892"
                           zFract="0.5492335"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.66109"
                           xFract="0.06795607"
                           y3="5.13562"
                           yFract="0.57897166"
                           z3="14.70414"
                           zFract="0.55205759"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.38814"
                           xFract="0.51520376"
                           y3="8.85282"
                           yFract="0.99803567"
                           z3="0.06759"
                           zFract="0.00253762"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85797"
                           xFract="0.82921585"
                           y3="0.63176"
                           yFract="0.07122239"
                           z3="14.57553"
                           zFract="0.54722901"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.23389"
                           xFract="0.01844219"
                           y3="8.73819"
                           yFract="0.98511268"
                           z3="26.62793"
                           zFract="0.9997287"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.60774"
                           xFract="0.3165848"
                           y3="0.63242"
                           yFract="0.0712968"
                           z3="14.83972"
                           zFract="0.55714785"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.07949"
                           xFract="0.32990832"
                           y3="2.9452"
                           yFract="0.33203145"
                           z3="14.89213"
                           zFract="0.55911555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67753"
                           xFract="0.23523754"
                           y3="2.19644"
                           yFract="0.24761889"
                           z3="12.79976"
                           zFract="0.48055885"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.46683"
                           xFract="0.2290765"
                           y3="8.8690"
                           yFract="0.99985974"
                           z3="12.59906"
                           zFract="0.4730237"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37737"
                           xFract="0.98377974"
                           y3="2.25345"
                           yFract="0.254046"
                           z3="12.8036"
                           zFract="0.48070302"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.1293"
                           xFract="0.98717307"
                           y3="0.03153"
                           yFract="0.00355458"
                           z3="12.61382"
                           zFract="0.47357785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40763"
                           xFract="0.42430234"
                           y3="3.57101"
                           yFract="0.40258306"
                           z3="10.44397"
                           zFract="0.39211221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.04644"
                           xFract="0.40955809"
                           y3="1.47493"
                           yFract="0.1662784"
                           z3="10.53081"
                           zFract="0.39537257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.83094"
                           xFract="0.1615983"
                           y3="3.76855"
                           yFract="0.42485302"
                           z3="10.4909"
                           zFract="0.39387417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49597"
                           xFract="0.15615731"
                           y3="1.55284"
                           yFract="0.1750617"
                           z3="10.4790"
                           zFract="0.39342739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4666"
                           xFract="0.42981905"
                           y3="3.57528"
                           yFract="0.40306444"
                           z3="4.15668"
                           zFract="0.15605991"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25338"
                           xFract="0.43112235"
                           y3="1.4508"
                           yFract="0.16355807"
                           z3="4.16674"
                           zFract="0.1564376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9322"
                           xFract="0.18014556"
                           y3="3.6149"
                           yFract="0.40753106"
                           z3="4.12005"
                           zFract="0.15468466"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66476"
                           xFract="0.17701879"
                           y3="1.4751"
                           yFract="0.16629757"
                           z3="4.12143"
                           zFract="0.15473647"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42597"
                           xFract="0.10734442"
                           y3="0.56551"
                           yFract="0.0637536"
                           z3="2.03254"
                           zFract="0.07631042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61258"
                           xFract="0.09393323"
                           y3="2.8587"
                           yFract="0.32227974"
                           z3="2.05257"
                           zFract="0.07706244"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91632"
                           xFract="0.34584252"
                           y3="0.64785"
                           yFract="0.07303632"
                           z3="2.05146"
                           zFract="0.07702076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19323"
                           xFract="0.34813406"
                           y3="2.81887"
                           yFract="0.31778945"
                           z3="2.02729"
                           zFract="0.07611331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98144"
                           xFract="0.27374649"
                           y3="2.03966"
                           yFract="0.22994407"
                           z3="26.46566"
                           zFract="0.99363638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.91332"
                           xFract="0.28468339"
                           y3="8.65585"
                           yFract="0.97582996"
                           z3="0.01252"
                           zFract="0.00047006"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.44529"
                           xFract="0.02567042"
                           y3="2.04791"
                           yFract="0.23087414"
                           z3="0.00319"
                           zFract="0.00011977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53928"
                           xFract="0.08659074"
                           y3="2.8620"
                           yFract="0.32265177"
                           z3="15.10661"
                           zFract="0.56716807"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17553"
                           xFract="0.08244799"
                           y3="0.57341"
                           yFract="0.06464422"
                           z3="14.82491"
                           zFract="0.55659182"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73833"
                           xFract="0.02390615"
                           y3="4.31882"
                           yFract="0.48688852"
                           z3="0.05416"
                           zFract="0.0020334"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.36634"
                           xFract="0.33114615"
                           y3="5.15213"
                           yFract="0.58083294"
                           z3="14.61461"
                           zFract="0.54869624"/>
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                           xFract="0.32334511"
                           y3="7.31569"
                           yFract="0.82474506"
                           z3="14.70194"
                           zFract="0.55197499"/>
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                           xFract="0.23662242"
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                           y3="4.44358"
                           yFract="0.50095352"
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                           xFract="0.99356259"
                           y3="6.54748"
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                           zFract="0.47311643"/>
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                           xFract="0.9892355"
                           y3="4.38427"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.13209"
                           yFract="0.5785737"
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                           zFract="0.07879961"/>
                     <atom elementType="Cu"
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                           y3="7.31364"
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                           z3="2.05855"
                           zFract="0.07728695"/>
                     <atom elementType="Cu"
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                           y3="5.10774"
                           yFract="0.57582857"
                           z3="1.99768"
                           zFract="0.07500163"/>
                     <atom elementType="Cu"
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                           y3="7.2800"
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                           z3="1.99865"
                           zFract="0.07503804"/>
                     <atom elementType="Cu"
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                           x3="6.62491"
                           xFract="0.27597497"
                           y3="6.57875"
                           yFract="0.74166504"
                           z3="26.51069"
                           zFract="0.995327"/>
                     <atom elementType="Cu"
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                           xFract="0.28045673"
                           y3="4.34218"
                           yFract="0.48952204"
                           z3="26.58959"
                           zFract="0.99828925"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.04129"
                           xFract="0.02580705"
                           y3="6.54189"
                           yFract="0.73750958"
                           z3="0.02901"
                           zFract="0.00108916"/>
                     <atom elementType="Cu"
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                           x3="5.05979"
                           xFract="0.0799512"
                           y3="7.34544"
                           yFract="0.82809897"
                           z3="14.62452"
                           zFract="0.5490683"/>
                     <atom elementType="Cu"
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                           x3="3.6647"
                           xFract="0.06814055"
                           y3="5.1386"
                           yFract="0.57930762"
                           z3="14.70873"
                           zFract="0.55222991"/>
                     <atom elementType="Cu"
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                           x3="10.38238"
                           xFract="0.51521748"
                           y3="8.8426"
                           yFract="0.9968835"
                           z3="0.06399"
                           zFract="0.00240246"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85705"
                           xFract="0.82918691"
                           y3="0.63068"
                           yFract="0.07110064"
                           z3="14.56479"
                           zFract="0.54682578"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.23778"
                           xFract="0.01870699"
                           y3="8.74023"
                           yFract="0.98534267"
                           z3="26.62829"
                           zFract="0.99974222"/>
                     <atom elementType="Cu"
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                           x3="3.61352"
                           xFract="0.31683628"
                           y3="0.63797"
                           yFract="0.07192248"
                           z3="14.84764"
                           zFract="0.5574452"/>
                     <atom elementType="Cu"
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                           x3="5.07381"
                           xFract="0.32927429"
                           y3="2.94661"
                           yFract="0.33219041"
                           z3="14.8979"
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                     <atom elementType="Cu"
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                           x3="3.67284"
                           xFract="0.23445665"
                           y3="2.20217"
                           yFract="0.24826487"
                           z3="12.80856"
                           zFract="0.48088924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.47049"
                           xFract="0.22953304"
                           y3="8.86724"
                           yFract="0.99966133"
                           z3="12.59155"
                           zFract="0.47274174"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.38187"
                           xFract="0.98466552"
                           y3="2.24553"
                           yFract="0.25315312"
                           z3="12.80693"
                           zFract="0.48082804"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12715"
                           xFract="0.98675009"
                           y3="0.03531"
                           yFract="0.00398072"
                           z3="12.60914"
                           zFract="0.47340214"/>
                     <atom elementType="Cu"
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                           x3="6.40422"
                           xFract="0.42413965"
                           y3="3.56799"
                           yFract="0.40224259"
                           z3="10.4446"
                           zFract="0.39213587"/>
                     <atom elementType="Cu"
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                           x3="5.05501"
                           xFract="0.41093255"
                           y3="1.46539"
                           yFract="0.16520289"
                           z3="10.51657"
                           zFract="0.39483793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.82105"
                           xFract="0.16105942"
                           y3="3.76098"
                           yFract="0.4239996"
                           z3="10.48583"
                           zFract="0.39368382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49962"
                           xFract="0.15628199"
                           y3="1.55695"
                           yFract="0.17552505"
                           z3="10.48598"
                           zFract="0.39368945"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46594"
                           xFract="0.42963116"
                           y3="3.57747"
                           yFract="0.40331134"
                           z3="4.14935"
                           zFract="0.15578471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.25089"
                           xFract="0.43035277"
                           y3="1.46014"
                           yFract="0.16461103"
                           z3="4.16795"
                           zFract="0.15648303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93463"
                           xFract="0.1802075"
                           y3="3.61801"
                           yFract="0.40788167"
                           z3="4.12797"
                           zFract="0.15498201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6585"
                           xFract="0.17625541"
                           y3="1.4778"
                           yFract="0.16660195"
                           z3="4.11702"
                           zFract="0.1545709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41915"
                           xFract="0.10590858"
                           y3="0.57917"
                           yFract="0.06529358"
                           z3="2.03381"
                           zFract="0.0763581"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60187"
                           xFract="0.09290336"
                           y3="2.85842"
                           yFract="0.32224818"
                           z3="2.05641"
                           zFract="0.07720661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9174"
                           xFract="0.34561032"
                           y3="0.65384"
                           yFract="0.07371161"
                           z3="2.05829"
                           zFract="0.07727719"/>
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                           id="a27"
                           x3="5.19739"
                           xFract="0.34805657"
                           y3="2.82745"
                           yFract="0.31875673"
                           z3="2.02538"
                           zFract="0.0760416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9802"
                           xFract="0.27343264"
                           y3="2.04308"
                           yFract="0.23032962"
                           z3="26.46176"
                           zFract="0.99348995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.90592"
                           xFract="0.28452177"
                           y3="8.6459"
                           yFract="0.97470824"
                           z3="0.01146"
                           zFract="0.00043026"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.43351"
                           xFract="0.02502818"
                           y3="2.0389"
                           yFract="0.22985839"
                           z3="26.63292"
                           zFract="0.99991605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54497"
                           xFract="0.08689656"
                           y3="2.86643"
                           yFract="0.3231512"
                           z3="15.12062"
                           zFract="0.56769406"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17275"
                           xFract="0.08136882"
                           y3="0.58774"
                           yFract="0.06625973"
                           z3="14.83463"
                           zFract="0.55695675"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74873"
                           xFract="0.02558047"
                           y3="4.30713"
                           yFract="0.48557063"
                           z3="0.05808"
                           zFract="0.00218058"/>
                     <atom elementType="Cu"
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                           xFract="0.33057181"
                           y3="5.15475"
                           yFract="0.58112831"
                           z3="14.60605"
                           zFract="0.54837486"/>
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                           xFract="0.32312802"
                           y3="7.31774"
                           yFract="0.82497617"
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                           xFract="0.23770143"
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                           yFract="0.75559251"
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                           xFract="0.99332428"
                           y3="6.54426"
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                           y3="4.37624"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.08259"
                           yFract="0.91120266"
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                           zFract="0.15856825"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.14362"
                           yFract="0.57987356"
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                     <atom elementType="Cu"
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                           y3="7.31838"
                           yFract="0.82504832"
                           z3="2.0681"
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                           y3="5.10559"
                           yFract="0.57558619"
                           z3="1.99404"
                           zFract="0.07486496"/>
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                           yFract="0.82132012"
                           z3="1.98904"
                           zFract="0.07467724"/>
                     <atom elementType="Cu"
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                           xFract="0.27612454"
                           y3="6.57407"
                           yFract="0.74113744"
                           z3="26.51717"
                           zFract="0.99557029"/>
                     <atom elementType="Cu"
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                           xFract="0.28061801"
                           y3="4.33847"
                           yFract="0.48910379"
                           z3="26.58595"
                           zFract="0.99815259"/>
                     <atom elementType="Cu"
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                           xFract="0.02585869"
                           y3="6.54158"
                           yFract="0.73747463"
                           z3="0.0362"
                           zFract="0.00135911"/>
                     <atom elementType="Cu"
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                           x3="5.05825"
                           xFract="0.0794818"
                           y3="7.3511"
                           yFract="0.82873706"
                           z3="14.62032"
                           zFract="0.54891062"/>
                     <atom elementType="Cu"
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                           x3="3.6690"
                           xFract="0.06840761"
                           y3="5.14131"
                           yFract="0.57961313"
                           z3="14.71343"
                           zFract="0.55240637"/>
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                           x3="10.37689"
                           xFract="0.51530435"
                           y3="8.83155"
                           yFract="0.99563776"
                           z3="0.05998"
                           zFract="0.00225191"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85583"
                           xFract="0.82910669"
                           y3="0.62999"
                           yFract="0.07102285"
                           z3="14.55445"
                           zFract="0.54643757"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.24184"
                           xFract="0.01898331"
                           y3="8.74236"
                           yFract="0.9855828"
                           z3="26.62843"
                           zFract="0.99974747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.62015"
                           xFract="0.31716905"
                           y3="0.64355"
                           yFract="0.07255155"
                           z3="14.85512"
                           zFract="0.55772603"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06772"
                           xFract="0.32859741"
                           y3="2.94807"
                           yFract="0.332355"
                           z3="14.90303"
                           zFract="0.55952478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66836"
                           xFract="0.2336912"
                           y3="2.20799"
                           yFract="0.248921"
                           z3="12.81702"
                           zFract="0.48120687"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.47473"
                           xFract="0.23002197"
                           y3="8.86591"
                           yFract="0.99951139"
                           z3="12.58428"
                           zFract="0.47246879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.38679"
                           xFract="0.98559964"
                           y3="2.23748"
                           yFract="0.25224559"
                           z3="12.8098"
                           zFract="0.4809358"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12508"
                           xFract="0.98637437"
                           y3="0.03839"
                           yFract="0.00432795"
                           z3="12.60402"
                           zFract="0.47320992"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40054"
                           xFract="0.42389704"
                           y3="3.56592"
                           yFract="0.40200923"
                           z3="10.44556"
                           zFract="0.39217191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.06321"
                           xFract="0.41225455"
                           y3="1.45614"
                           yFract="0.16416008"
                           z3="10.50233"
                           zFract="0.3943033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8110"
                           xFract="0.16052859"
                           y3="3.75299"
                           yFract="0.42309884"
                           z3="10.48097"
                           zFract="0.39350135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50341"
                           xFract="0.15642035"
                           y3="1.56106"
                           yFract="0.17598839"
                           z3="10.49335"
                           zFract="0.39396615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46516"
                           xFract="0.42938703"
                           y3="3.58045"
                           yFract="0.40364729"
                           z3="4.14186"
                           zFract="0.1555035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.2479"
                           xFract="0.42958228"
                           y3="1.46863"
                           yFract="0.16556816"
                           z3="4.16905"
                           zFract="0.15652433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93688"
                           xFract="0.18023383"
                           y3="3.62144"
                           yFract="0.40826836"
                           z3="4.13602"
                           zFract="0.15528424"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65219"
                           xFract="0.1755221"
                           y3="1.47988"
                           yFract="0.16683645"
                           z3="4.11301"
                           zFract="0.15442035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41249"
                           xFract="0.10447032"
                           y3="0.59315"
                           yFract="0.06686964"
                           z3="2.03554"
                           zFract="0.07642305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5918"
                           xFract="0.09194106"
                           y3="2.85805"
                           yFract="0.32220646"
                           z3="2.06029"
                           zFract="0.07735228"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91887"
                           xFract="0.34540943"
                           y3="0.65995"
                           yFract="0.07440043"
                           z3="2.06535"
                           zFract="0.07754225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2014"
                           xFract="0.34794866"
                           y3="2.83631"
                           yFract="0.31975557"
                           z3="2.02317"
                           zFract="0.07595863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97891"
                           xFract="0.27308461"
                           y3="2.04702"
                           yFract="0.23077381"
                           z3="26.45845"
                           zFract="0.99336568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.89808"
                           xFract="0.28426308"
                           y3="8.63691"
                           yFract="0.97369473"
                           z3="0.00985"
                           zFract="0.00036981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42195"
                           xFract="0.02440686"
                           y3="2.0299"
                           yFract="0.22884376"
                           z3="26.62727"
                           zFract="0.99970392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55015"
                           xFract="0.08714751"
                           y3="2.87095"
                           yFract="0.32366077"
                           z3="15.13366"
                           zFract="0.56818364"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16971"
                           xFract="0.08021916"
                           y3="0.60287"
                           yFract="0.06796543"
                           z3="14.84404"
                           zFract="0.55731004"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75968"
                           xFract="0.02731695"
                           y3="4.29529"
                           yFract="0.48423583"
                           z3="0.06169"
                           zFract="0.00231611"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.35675"
                           xFract="0.32992463"
                           y3="5.15719"
                           yFract="0.58140339"
                           z3="14.59788"
                           zFract="0.54806812"/>
                     <atom elementType="Cu"
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                           xFract="0.32295707"
                           y3="7.31982"
                           yFract="0.82521066"
                           z3="14.69819"
                           zFract="0.5518342"/>
                     <atom elementType="Cu"
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                           xFract="0.23875169"
                           y3="6.69069"
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                     <atom elementType="Cu"
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                           y3="4.43016"
                           yFract="0.49944059"
                           z3="12.58079"
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                     <atom elementType="Cu"
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                           xFract="0.99310126"
                           y3="6.5416"
                           yFract="0.73747688"
                           z3="12.60014"
                           zFract="0.47306424"/>
                     <atom elementType="Cu"
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                           xFract="0.99134815"
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                           yFract="0.49246897"
                           z3="12.71088"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.0879"
                           yFract="0.91180129"
                           z3="4.22366"
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                     <atom elementType="Cu"
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                           yFract="0.6622422"
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                     <atom elementType="Cu"
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                           y3="5.15446"
                           yFract="0.58109562"
                           z3="2.09049"
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                     <atom elementType="Cu"
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                           y3="7.32279"
                           yFract="0.82554549"
                           z3="2.07764"
                           zFract="0.07800367"/>
                     <atom elementType="Cu"
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                           y3="5.10319"
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                           z3="1.9905"
                           zFract="0.07473206"/>
                     <atom elementType="Cu"
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                           y3="7.29041"
                           yFract="0.82189508"
                           z3="1.98027"
                           zFract="0.07434798"/>
                     <atom elementType="Cu"
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                           x3="6.62214"
                           xFract="0.27624566"
                           y3="6.56915"
                           yFract="0.74058277"
                           z3="26.52388"
                           zFract="0.99582221"/>
                     <atom elementType="Cu"
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                           x3="5.37817"
                           xFract="0.28073994"
                           y3="4.3348"
                           yFract="0.48869004"
                           z3="26.58249"
                           zFract="0.99802268"/>
                     <atom elementType="Cu"
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                           x3="4.04205"
                           xFract="0.02591225"
                           y3="6.54134"
                           yFract="0.73744757"
                           z3="0.04328"
                           zFract="0.00162492"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.05615"
                           xFract="0.07897971"
                           y3="7.35637"
                           yFract="0.82933118"
                           z3="14.61628"
                           zFract="0.54875894"/>
                     <atom elementType="Cu"
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                           x3="3.67394"
                           xFract="0.06875181"
                           y3="5.14376"
                           yFract="0.57988934"
                           z3="14.71823"
                           zFract="0.55258659"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.37173"
                           xFract="0.51546402"
                           y3="8.81978"
                           yFract="0.99431085"
                           z3="0.05564"
                           zFract="0.00208897"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85427"
                           xFract="0.82897017"
                           y3="0.62971"
                           yFract="0.07099128"
                           z3="14.54458"
                           zFract="0.54606701"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.24602"
                           xFract="0.01927022"
                           y3="8.74451"
                           yFract="0.98582518"
                           z3="26.62836"
                           zFract="0.99974484"/>
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                           x3="3.62753"
                           xFract="0.31757504"
                           y3="0.64913"
                           yFract="0.07318062"
                           z3="14.86214"
                           zFract="0.5579896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0613"
                           xFract="0.32788549"
                           y3="2.94958"
                           yFract="0.33252523"
                           z3="14.9075"
                           zFract="0.55969261"/>
                     <atom elementType="Cu"
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                           x3="3.66414"
                           xFract="0.23295112"
                           y3="2.21381"
                           yFract="0.24957712"
                           z3="12.82514"
                           zFract="0.48151173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.47947"
                           xFract="0.23053774"
                           y3="8.86497"
                           yFract="0.99940541"
                           z3="12.57733"
                           zFract="0.47220786"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39206"
                           xFract="0.98657187"
                           y3="2.22936"
                           yFract="0.25133017"
                           z3="12.81224"
                           zFract="0.4810274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.1232"
                           xFract="0.98606287"
                           y3="0.04066"
                           yFract="0.00458386"
                           z3="12.59849"
                           zFract="0.4730023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39663"
                           xFract="0.42358012"
                           y3="3.56477"
                           yFract="0.40187958"
                           z3="10.44683"
                           zFract="0.39221959"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0710"
                           xFract="0.41351678"
                           y3="1.44724"
                           yFract="0.16315673"
                           z3="10.48819"
                           zFract="0.39377242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.80086"
                           xFract="0.16000758"
                           y3="3.74467"
                           yFract="0.42216087"
                           z3="10.47636"
                           zFract="0.39332827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50729"
                           xFract="0.15657143"
                           y3="1.5651"
                           yFract="0.17644385"
                           z3="10.50106"
                           zFract="0.39425562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46429"
                           xFract="0.42908958"
                           y3="3.58422"
                           yFract="0.40407231"
                           z3="4.13429"
                           zFract="0.15521929"/>
                     <atom elementType="Cu"
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                           x3="5.24444"
                           xFract="0.42881607"
                           y3="1.47623"
                           yFract="0.16642496"
                           z3="4.17005"
                           zFract="0.15656188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93888"
                           xFract="0.18021659"
                           y3="3.62521"
                           yFract="0.40869337"
                           z3="4.14412"
                           zFract="0.15558835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64589"
                           xFract="0.17482472"
                           y3="1.48134"
                           yFract="0.16700104"
                           z3="4.10946"
                           zFract="0.15428706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4061"
                           xFract="0.10304771"
                           y3="0.60732"
                           yFract="0.06846711"
                           z3="2.0377"
                           zFract="0.07650415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.58243"
                           xFract="0.09104879"
                           y3="2.85765"
                           yFract="0.32216137"
                           z3="2.06418"
                           zFract="0.07749833"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92071"
                           xFract="0.34523846"
                           y3="0.66617"
                           yFract="0.07510165"
                           z3="2.07257"
                           zFract="0.07781332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20514"
                           xFract="0.34779916"
                           y3="2.84544"
                           yFract="0.32078486"
                           z3="2.02067"
                           zFract="0.07586477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97758"
                           xFract="0.27270955"
                           y3="2.05137"
                           yFract="0.23126421"
                           z3="26.45576"
                           zFract="0.99326469"/>
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                           id="a29"
                           x3="7.88983"
                           xFract="0.28390179"
                           y3="8.62903"
                           yFract="0.97280637"
                           z3="0.00766"
                           zFract="0.00028759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.41071"
                           xFract="0.02381453"
                           y3="2.02094"
                           yFract="0.22783364"
                           z3="26.62138"
                           zFract="0.99948278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55479"
                           xFract="0.0873401"
                           y3="2.87557"
                           yFract="0.32418161"
                           z3="15.14573"
                           zFract="0.5686368"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16646"
                           xFract="0.07901011"
                           y3="0.61869"
                           yFract="0.06974893"
                           z3="14.85309"
                           zFract="0.55764982"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7711"
                           xFract="0.02910382"
                           y3="4.28337"
                           yFract="0.48289201"
                           z3="0.06499"
                           zFract="0.00244001"/>
                     <atom elementType="Cu"
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                           xFract="0.3292099"
                           y3="5.15946"
                           yFract="0.5816593"
                           z3="14.59012"
                           zFract="0.54777678"/>
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                           xFract="0.32282555"
                           y3="7.32198"
                           yFract="0.82545417"
                           z3="14.69632"
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                           xFract="0.23975457"
                           y3="6.67877"
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                           z3="12.57948"
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                           xFract="0.99290154"
                           y3="6.53941"
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                           xFract="0.99239032"
                           y3="4.36057"
                           yFract="0.49159526"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.16457"
                           yFract="0.58223538"
                           z3="2.08615"
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                           y3="7.32686"
                           yFract="0.82600432"
                           z3="2.08711"
                           zFract="0.07835922"/>
                     <atom elementType="Cu"
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                           y3="5.10062"
                           yFract="0.57502589"
                           z3="1.98712"
                           zFract="0.07460516"/>
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                           y3="7.29525"
                           yFract="0.82244072"
                           z3="1.97248"
                           zFract="0.07405551"/>
                     <atom elementType="Cu"
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                           y3="6.56397"
                           yFract="0.7399988"
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                           xFract="0.28082335"
                           y3="4.33119"
                           yFract="0.48828307"
                           z3="26.5792"
                           zFract="0.99789916"/>
                     <atom elementType="Cu"
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                           x3="4.04255"
                           xFract="0.02596783"
                           y3="6.54122"
                           yFract="0.73743404"
                           z3="0.05022"
                           zFract="0.00188548"/>
                     <atom elementType="Cu"
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                           x3="5.05356"
                           xFract="0.07845177"
                           y3="7.36125"
                           yFract="0.82988133"
                           z3="14.61235"
                           zFract="0.54861139"/>
                     <atom elementType="Cu"
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                           x3="3.67949"
                           xFract="0.0691691"
                           y3="5.14597"
                           yFract="0.58013849"
                           z3="14.72309"
                           zFract="0.55276905"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.3669"
                           xFract="0.51569085"
                           y3="8.80739"
                           yFract="0.99291405"
                           z3="0.05105"
                           zFract="0.00191664"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85237"
                           xFract="0.82877621"
                           y3="0.62986"
                           yFract="0.07100819"
                           z3="14.53522"
                           zFract="0.54571559"/>
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               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25027"
                           xFract="0.01956735"
                           y3="8.7466"
                           yFract="0.9860608"
                           z3="26.62811"
                           zFract="0.99973546"/>
                     <atom elementType="Cu"
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                           x3="3.63559"
                           xFract="0.31804912"
                           y3="0.65468"
                           yFract="0.07380631"
                           z3="14.86867"
                           zFract="0.55823476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05462"
                           xFract="0.32714537"
                           y3="2.95114"
                           yFract="0.3327011"
                           z3="14.9113"
                           zFract="0.55983528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66025"
                           xFract="0.23224721"
                           y3="2.21956"
                           yFract="0.25022536"
                           z3="12.83289"
                           zFract="0.48180269"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.48466"
                           xFract="0.23107884"
                           y3="8.86436"
                           yFract="0.99933664"
                           z3="12.57076"
                           zFract="0.47196119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3976"
                           xFract="0.98757103"
                           y3="2.22123"
                           yFract="0.25041363"
                           z3="12.81424"
                           zFract="0.48110249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12161"
                           xFract="0.98583041"
                           y3="0.04203"
                           yFract="0.00473831"
                           z3="12.59256"
                           zFract="0.47277966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3925"
                           xFract="0.42319099"
                           y3="3.56452"
                           yFract="0.4018514"
                           z3="10.4484"
                           zFract="0.39227853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0783"
                           xFract="0.4147092"
                           y3="1.43873"
                           yFract="0.16219734"
                           z3="10.47424"
                           zFract="0.39324868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.79074"
                           xFract="0.15950431"
                           y3="3.73607"
                           yFract="0.42119134"
                           z3="10.47205"
                           zFract="0.39316646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51122"
                           xFract="0.1567336"
                           y3="1.56903"
                           yFract="0.1768869"
                           z3="10.50907"
                           zFract="0.39455635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46336"
                           xFract="0.42874287"
                           y3="3.58876"
                           yFract="0.40458413"
                           z3="4.12669"
                           zFract="0.15493395"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.24058"
                           xFract="0.42806324"
                           y3="1.4829"
                           yFract="0.16717691"
                           z3="4.17094"
                           zFract="0.15659529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94058"
                           xFract="0.1801492"
                           y3="3.62935"
                           yFract="0.4091601"
                           z3="4.15218"
                           zFract="0.15589096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63966"
                           xFract="0.17416743"
                           y3="1.48221"
                           yFract="0.16709912"
                           z3="4.10645"
                           zFract="0.15417405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.40006"
                           xFract="0.10165476"
                           y3="0.62157"
                           yFract="0.07007361"
                           z3="2.04027"
                           zFract="0.07660064"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.57381"
                           xFract="0.09022918"
                           y3="2.85726"
                           yFract="0.3221174"
                           z3="2.06806"
                           zFract="0.077644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92289"
                           xFract="0.34509562"
                           y3="0.67248"
                           yFract="0.07581302"
                           z3="2.07984"
                           zFract="0.07808627"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20851"
                           xFract="0.34760058"
                           y3="2.8548"
                           yFract="0.32184007"
                           z3="2.01789"
                           zFract="0.0757604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97623"
                           xFract="0.27231507"
                           y3="2.05603"
                           yFract="0.23178956"
                           z3="26.45371"
                           zFract="0.99318772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.88124"
                           xFract="0.28343854"
                           y3="8.62237"
                           yFract="0.97205555"
                           z3="0.0049"
                           zFract="0.00018397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.39992"
                           xFract="0.02326106"
                           y3="2.01207"
                           yFract="0.22683367"
                           z3="26.61526"
                           zFract="0.99925301"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55885"
                           xFract="0.08747156"
                           y3="2.88027"
                           yFract="0.32471147"
                           z3="15.15683"
                           zFract="0.56905354"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16305"
                           xFract="0.07775387"
                           y3="0.63507"
                           yFract="0.07159555"
                           z3="14.86173"
                           zFract="0.5579742"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78292"
                           xFract="0.03093144"
                           y3="4.27142"
                           yFract="0.48154481"
                           z3="0.06798"
                           zFract="0.00255227"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.34401"
                           xFract="0.32843502"
                           y3="5.16155"
                           yFract="0.58189492"
                           z3="14.58281"
                           zFract="0.54750233"/>
                     <atom elementType="Cu"
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                           xFract="0.32272925"
                           y3="7.32426"
                           yFract="0.82571121"
                           z3="14.69439"
                           zFract="0.55169153"/>
                     <atom elementType="Cu"
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                           xFract="0.2406952"
                           y3="6.66669"
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                           yFract="0.49779464"
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                           x3="13.94255"
                           xFract="0.99273395"
                           y3="6.53762"
                           yFract="0.73702819"
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                           xFract="0.99341172"
                           y3="4.35305"
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                           z3="12.71843"
                           zFract="0.47750537"/>
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                           xFract="0.08333344"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.09817"
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                           z3="4.22243"
                           zFract="0.15852845"/>
                     <atom elementType="Cu"
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                           zFract="0.15530677"/>
                     <atom elementType="Cu"
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                           y3="5.17389"
                           yFract="0.58328609"
                           z3="2.08182"
                           zFract="0.07816061"/>
                     <atom elementType="Cu"
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                           x3="5.4271"
                           xFract="0.11664859"
                           y3="7.33061"
                           yFract="0.82642709"
                           z3="2.09645"
                           zFract="0.07870988"/>
                     <atom elementType="Cu"
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                           xFract="0.36272622"
                           y3="5.09792"
                           yFract="0.5747215"
                           z3="1.98395"
                           zFract="0.07448614"/>
                     <atom elementType="Cu"
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                           y3="7.29981"
                           yFract="0.8229548"
                           z3="1.9658"
                           zFract="0.07380471"/>
                     <atom elementType="Cu"
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                           x3="6.61761"
                           xFract="0.27640314"
                           y3="6.55851"
                           yFract="0.73938326"
                           z3="26.53785"
                           zFract="0.9963467"/>
                     <atom elementType="Cu"
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                           x3="5.37538"
                           xFract="0.28087115"
                           y3="4.32764"
                           yFract="0.48788285"
                           z3="26.57607"
                           zFract="0.99778165"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.04316"
                           xFract="0.0260257"
                           y3="6.54125"
                           yFract="0.73743743"
                           z3="0.05701"
                           zFract="0.0021404"/>
                     <atom elementType="Cu"
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                           x3="5.05055"
                           xFract="0.07790367"
                           y3="7.36576"
                           yFract="0.83038977"
                           z3="14.60851"
                           zFract="0.54846722"/>
                     <atom elementType="Cu"
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                           x3="3.6856"
                           xFract="0.06965403"
                           y3="5.14795"
                           yFract="0.5803617"
                           z3="14.72799"
                           zFract="0.55295302"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.36244"
                           xFract="0.515982"
                           y3="8.7945"
                           yFract="0.99146087"
                           z3="0.0463"
                           zFract="0.0017383"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85011"
                           xFract="0.82852174"
                           y3="0.63046"
                           yFract="0.07107583"
                           z3="14.52642"
                           zFract="0.5453852"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25456"
                           xFract="0.01987628"
                           y3="8.74855"
                           yFract="0.98628063"
                           z3="26.62769"
                           zFract="0.99971969"/>
                     <atom elementType="Cu"
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                           x3="3.64426"
                           xFract="0.31858726"
                           y3="0.66015"
                           yFract="0.07442298"
                           z3="14.87471"
                           zFract="0.55846153"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.04776"
                           xFract="0.32638655"
                           y3="2.95272"
                           yFract="0.33287923"
                           z3="14.91444"
                           zFract="0.55995317"/>
                     <atom elementType="Cu"
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                           x3="3.65673"
                           xFract="0.23158901"
                           y3="2.22514"
                           yFract="0.25085443"
                           z3="12.84027"
                           zFract="0.48207977"/>
                     <atom elementType="Cu"
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                           x3="7.49023"
                           xFract="0.23164069"
                           y3="8.86404"
                           yFract="0.99930057"
                           z3="12.56463"
                           zFract="0.47173104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40333"
                           xFract="0.98858649"
                           y3="2.21314"
                           yFract="0.24950159"
                           z3="12.81582"
                           zFract="0.48116181"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12039"
                           xFract="0.98568931"
                           y3="0.04242"
                           yFract="0.00478228"
                           z3="12.58627"
                           zFract="0.4725435"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38818"
                           xFract="0.42273483"
                           y3="3.56513"
                           yFract="0.40192017"
                           z3="10.45022"
                           zFract="0.39234686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.08509"
                           xFract="0.41582814"
                           y3="1.43064"
                           yFract="0.1612853"
                           z3="10.46057"
                           zFract="0.39273545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.78071"
                           xFract="0.15902053"
                           y3="3.72728"
                           yFract="0.42020039"
                           z3="10.46807"
                           zFract="0.39301703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51516"
                           xFract="0.15690633"
                           y3="1.57279"
                           yFract="0.17731079"
                           z3="10.51735"
                           zFract="0.39486722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46237"
                           xFract="0.42834859"
                           y3="3.59404"
                           yFract="0.40517938"
                           z3="4.11913"
                           zFract="0.15465012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.23635"
                           xFract="0.4273267"
                           y3="1.48864"
                           yFract="0.16782402"
                           z3="4.17172"
                           zFract="0.15662457"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94194"
                           xFract="0.18002776"
                           y3="3.63386"
                           yFract="0.40966854"
                           z3="4.16013"
                           zFract="0.15618944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63355"
                           xFract="0.17355398"
                           y3="1.48251"
                           yFract="0.16713294"
                           z3="4.10401"
                           zFract="0.15408245"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39444"
                           xFract="0.10030394"
                           y3="0.6358"
                           yFract="0.07167785"
                           z3="2.04321"
                           zFract="0.07671102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5660"
                           xFract="0.08948471"
                           y3="2.85694"
                           yFract="0.32208133"
                           z3="2.0719"
                           zFract="0.07778817"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92539"
                           xFract="0.34498007"
                           y3="0.67886"
                           yFract="0.07653228"
                           z3="2.08706"
                           zFract="0.07835734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2114"
                           xFract="0.34734498"
                           y3="2.86434"
                           yFract="0.32291558"
                           z3="2.01485"
                           zFract="0.07564626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97486"
                           xFract="0.27190737"
                           y3="2.06089"
                           yFract="0.23233746"
                           z3="26.45231"
                           zFract="0.99313516"/>
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                           id="a29"
                           x3="7.87235"
                           xFract="0.28287103"
                           y3="8.61704"
                           yFract="0.97145466"
                           z3="0.00157"
                           zFract="0.00005894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38968"
                           xFract="0.02275396"
                           y3="2.00333"
                           yFract="0.22584835"
                           z3="26.60891"
                           zFract="0.99901461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56231"
                           xFract="0.08753937"
                           y3="2.88506"
                           yFract="0.32525148"
                           z3="15.16697"
                           zFract="0.56943424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15954"
                           xFract="0.07646082"
                           y3="0.65193"
                           yFract="0.07349629"
                           z3="14.86994"
                           zFract="0.55828244"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79505"
                           xFract="0.03278594"
                           y3="4.25953"
                           yFract="0.48020437"
                           z3="0.07066"
                           zFract="0.00265288"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.33665"
                           xFract="0.32760878"
                           y3="5.16346"
                           yFract="0.58211025"
                           z3="14.57595"
                           zFract="0.54724477"/>
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                           xFract="0.32266396"
                           y3="7.3267"
                           yFract="0.82598629"
                           z3="14.69235"
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                           yFract="0.49693559"
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                           xFract="0.99260439"
                           y3="6.53616"
                           yFract="0.7368636"
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                           xFract="0.99440142"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.10306"
                           yFract="0.91351037"
                           z3="4.22108"
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                           z3="4.13743"
                           zFract="0.15533718"/>
                     <atom elementType="Cu"
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                           xFract="0.1050558"
                           y3="5.18238"
                           yFract="0.58424322"
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                     <atom elementType="Cu"
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                           y3="7.33407"
                           yFract="0.82681715"
                           z3="2.10562"
                           zFract="0.07905416"/>
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                           y3="5.09518"
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                           z3="1.98102"
                           zFract="0.07437614"/>
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                           y3="7.30405"
                           yFract="0.8234328"
                           z3="1.96032"
                           zFract="0.07359897"/>
                     <atom elementType="Cu"
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                           y3="6.55276"
                           yFract="0.73873502"
                           z3="26.54503"
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                     <atom elementType="Cu"
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                           xFract="0.28088222"
                           y3="4.32417"
                           yFract="0.48749166"
                           z3="26.57307"
                           zFract="0.99766902"/>
                     <atom elementType="Cu"
                           id="a62"
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                           xFract="0.02608611"
                           y3="6.54146"
                           yFract="0.7374611"
                           z3="0.06361"
                           zFract="0.0023882"/>
                     <atom elementType="Cu"
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                           x3="5.04719"
                           xFract="0.07734114"
                           y3="7.36992"
                           yFract="0.83085876"
                           z3="14.60471"
                           zFract="0.54832455"/>
                     <atom elementType="Cu"
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                           x3="3.6922"
                           xFract="0.07019863"
                           y3="5.14972"
                           yFract="0.58056125"
                           z3="14.7329"
                           zFract="0.55313736"/>
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                           id="a65"
                           x3="10.35835"
                           xFract="0.51633069"
                           y3="8.78123"
                           yFract="0.98996486"
                           z3="0.04145"
                           zFract="0.00155621"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.84748"
                           xFract="0.82820634"
                           y3="0.6315"
                           yFract="0.07119308"
                           z3="14.51822"
                           zFract="0.54507734"/>
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               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.25884"
                           xFract="0.02019607"
                           y3="8.75029"
                           yFract="0.9864768"
                           z3="26.62713"
                           zFract="0.99969866"/>
                     <atom elementType="Cu"
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                           x3="3.65347"
                           xFract="0.31918319"
                           y3="0.66553"
                           yFract="0.0750295"
                           z3="14.88024"
                           zFract="0.55866915"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.04081"
                           xFract="0.32561725"
                           y3="2.95433"
                           yFract="0.33306073"
                           z3="14.91692"
                           zFract="0.56004628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65364"
                           xFract="0.23098801"
                           y3="2.23045"
                           yFract="0.25145306"
                           z3="12.84728"
                           zFract="0.48234296"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.49613"
                           xFract="0.23222179"
                           y3="8.86395"
                           yFract="0.99929042"
                           z3="12.55899"
                           zFract="0.47151929"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40918"
                           xFract="0.98960858"
                           y3="2.20514"
                           yFract="0.2485997"
                           z3="12.81697"
                           zFract="0.48120499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.11963"
                           xFract="0.98565232"
                           y3="0.04176"
                           yFract="0.00470787"
                           z3="12.57966"
                           zFract="0.47229534"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38369"
                           xFract="0.42221586"
                           y3="3.56656"
                           yFract="0.40208138"
                           z3="10.45225"
                           zFract="0.39242308"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09132"
                           xFract="0.41686592"
                           y3="1.42302"
                           yFract="0.16042625"
                           z3="10.44726"
                           zFract="0.39223573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77088"
                           xFract="0.15856304"
                           y3="3.71837"
                           yFract="0.4191959"
                           z3="10.46445"
                           zFract="0.39288112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51908"
                           xFract="0.15709063"
                           y3="1.57631"
                           yFract="0.17770762"
                           z3="10.52586"
                           zFract="0.39518672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46137"
                           xFract="0.42791275"
                           y3="3.60004"
                           yFract="0.4058558"
                           z3="4.11166"
                           zFract="0.15436966"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.23183"
                           xFract="0.4266137"
                           y3="1.49346"
                           yFract="0.16836741"
                           z3="4.1724"
                           zFract="0.1566501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9429"
                           xFract="0.17984641"
                           y3="3.63874"
                           yFract="0.4102187"
                           z3="4.16789"
                           zFract="0.15648078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6276"
                           xFract="0.17298491"
                           y3="1.4823"
                           yFract="0.16710927"
                           z3="4.10222"
                           zFract="0.15401524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38932"
                           xFract="0.09901096"
                           y3="0.64987"
                           yFract="0.07326405"
                           z3="2.0465"
                           zFract="0.07683454"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.55902"
                           xFract="0.0888145"
                           y3="2.85674"
                           yFract="0.32205878"
                           z3="2.07567"
                           zFract="0.07792971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9282"
                           xFract="0.34489197"
                           y3="0.68529"
                           yFract="0.07725717"
                           z3="2.09415"
                           zFract="0.07862353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21373"
                           xFract="0.34702682"
                           y3="2.87402"
                           yFract="0.32400687"
                           z3="2.01156"
                           zFract="0.07552274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97351"
                           xFract="0.27149823"
                           y3="2.06581"
                           yFract="0.23289212"
                           z3="26.45157"
                           zFract="0.99310738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.86322"
                           xFract="0.28220173"
                           y3="8.6131"
                           yFract="0.97101048"
                           z3="26.63284"
                           zFract="0.99991304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38011"
                           xFract="0.02230156"
                           y3="1.99478"
                           yFract="0.22488445"
                           z3="26.60232"
                           zFract="0.99876719"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56514"
                           xFract="0.08754059"
                           y3="2.88994"
                           yFract="0.32580163"
                           z3="15.17616"
                           zFract="0.56977928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15597"
                           xFract="0.07514273"
                           y3="0.66913"
                           yFract="0.07543535"
                           z3="14.87767"
                           zFract="0.55857266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80741"
                           xFract="0.03465557"
                           y3="4.24777"
                           yFract="0.47887859"
                           z3="0.07306"
                           zFract="0.00274299"/>
                     <atom elementType="Cu"
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                           x3="6.32875"
                           xFract="0.32673884"
                           y3="5.16521"
                           yFract="0.58230754"
                           z3="14.56954"
                           zFract="0.54700411"/>
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                           xFract="0.32262409"
                           y3="7.32933"
                           yFract="0.82628278"
                           z3="14.69016"
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                           y3="6.64255"
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                           zFract="0.46952681"/>
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                           xFract="0.24245707"
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                           zFract="0.47213314"/>
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                           xFract="0.9925189"
                           y3="6.53494"
                           yFract="0.73672606"
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                           zFract="0.47286939"/>
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                           xFract="0.99535212"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.91403798"
                           z3="4.21928"
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                     <atom elementType="Cu"
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                           z3="4.13853"
                           zFract="0.15537848"/>
                     <atom elementType="Cu"
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                           z3="2.07355"
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                     <atom elementType="Cu"
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                           y3="7.33727"
                           yFract="0.82717791"
                           z3="2.11456"
                           zFract="0.07938981"/>
                     <atom elementType="Cu"
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                           y3="5.09245"
                           yFract="0.57410483"
                           z3="1.97835"
                           zFract="0.07427589"/>
                     <atom elementType="Cu"
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                           y3="7.30797"
                           yFract="0.82387473"
                           z3="1.95614"
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                     <atom elementType="Cu"
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                           xFract="0.2764532"
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                           yFract="0.73805297"
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                           zFract="0.99688847"/>
                     <atom elementType="Cu"
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                           x3="5.37131"
                           xFract="0.28086047"
                           y3="4.32078"
                           yFract="0.48710948"
                           z3="26.57019"
                           zFract="0.99756089"/>
                     <atom elementType="Cu"
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                           x3="4.04479"
                           xFract="0.02614876"
                           y3="6.54189"
                           yFract="0.73750958"
                           z3="0.07002"
                           zFract="0.00262886"/>
                     <atom elementType="Cu"
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                           x3="5.04355"
                           xFract="0.07676986"
                           y3="7.37375"
                           yFract="0.83129054"
                           z3="14.60092"
                           zFract="0.54818226"/>
                     <atom elementType="Cu"
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                           x3="3.69923"
                           xFract="0.0707948"
                           y3="5.15132"
                           yFract="0.58074163"
                           z3="14.73779"
                           zFract="0.55332095"/>
                     <atom elementType="Cu"
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                           x3="10.35466"
                           xFract="0.51673421"
                           y3="8.76768"
                           yFract="0.98843728"
                           z3="0.03657"
                           zFract="0.001373"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.8445"
                           xFract="0.82783141"
                           y3="0.63299"
                           yFract="0.07136106"
                           z3="14.51065"
                           zFract="0.54479313"/>
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               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26307"
                           xFract="0.02052788"
                           y3="8.75173"
                           yFract="0.98663914"
                           z3="26.62645"
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                     <atom elementType="Cu"
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                           x3="3.66313"
                           xFract="0.31982983"
                           y3="0.67079"
                           yFract="0.0756225"
                           z3="14.88526"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="5.03383"
                           xFract="0.32484502"
                           y3="2.95594"
                           yFract="0.33324224"
                           z3="14.91873"
                           zFract="0.56011423"/>
                     <atom elementType="Cu"
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                           x3="3.65104"
                           xFract="0.23045514"
                           y3="2.2354"
                           yFract="0.2520111"
                           z3="12.85392"
                           zFract="0.48259225"/>
                     <atom elementType="Cu"
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                           x3="7.50229"
                           xFract="0.23281814"
                           y3="8.86404"
                           yFract="0.99930057"
                           z3="12.55387"
                           zFract="0.47132707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.41507"
                           xFract="0.99062726"
                           y3="2.19727"
                           yFract="0.24771246"
                           z3="12.81772"
                           zFract="0.48123315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.11938"
                           xFract="0.98572655"
                           y3="0.04001"
                           yFract="0.00451059"
                           z3="12.57274"
                           zFract="0.47203553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37905"
                           xFract="0.42163883"
                           y3="3.56876"
                           yFract="0.4023294"
                           z3="10.45445"
                           zFract="0.39250568"/>
                     <atom elementType="Cu"
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                           x3="5.09693"
                           xFract="0.41781498"
                           y3="1.4159"
                           yFract="0.15962357"
                           z3="10.43438"
                           zFract="0.39175216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76132"
                           xFract="0.15813473"
                           y3="3.70941"
                           yFract="0.41818578"
                           z3="10.46122"
                           zFract="0.39275985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52293"
                           xFract="0.15728558"
                           y3="1.57952"
                           yFract="0.17806951"
                           z3="10.53456"
                           zFract="0.39551336"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46037"
                           xFract="0.42744027"
                           y3="3.60669"
                           yFract="0.40660549"
                           z3="4.10434"
                           zFract="0.15409484"/>
                     <atom elementType="Cu"
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                           x3="5.22705"
                           xFract="0.42592718"
                           y3="1.49736"
                           yFract="0.16880708"
                           z3="4.17298"
                           zFract="0.15667188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94344"
                           xFract="0.17960264"
                           y3="3.6440"
                           yFract="0.41081169"
                           z3="4.1754"
                           zFract="0.15676274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62186"
                           xFract="0.17246339"
                           y3="1.48161"
                           yFract="0.16703148"
                           z3="4.10111"
                           zFract="0.15397357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38475"
                           xFract="0.09778521"
                           y3="0.6637"
                           yFract="0.07482319"
                           z3="2.05009"
                           zFract="0.07696933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5529"
                           xFract="0.08821925"
                           y3="2.8567"
                           yFract="0.32205427"
                           z3="2.07936"
                           zFract="0.07806825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93129"
                           xFract="0.34482895"
                           y3="0.69176"
                           yFract="0.07798658"
                           z3="2.10103"
                           zFract="0.07888184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21543"
                           xFract="0.34664095"
                           y3="2.88381"
                           yFract="0.32511056"
                           z3="2.00804"
                           zFract="0.07539058"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9722"
                           xFract="0.27109582"
                           y3="2.07068"
                           yFract="0.23344115"
                           z3="26.4515"
                           zFract="0.99310475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.85388"
                           xFract="0.28143133"
                           y3="8.61059"
                           yFract="0.97072751"
                           z3="26.62841"
                           zFract="0.99974672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.3713"
                           xFract="0.02191097"
                           y3="1.98645"
                           yFract="0.22394536"
                           z3="26.59551"
                           zFract="0.99851151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5673"
                           xFract="0.08747076"
                           y3="2.89492"
                           yFract="0.32636306"
                           z3="15.1844"
                           zFract="0.57008864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15239"
                           xFract="0.07380958"
                           y3="0.68658"
                           yFract="0.0774026"
                           z3="14.88492"
                           zFract="0.55884486"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81988"
                           xFract="0.0365241"
                           y3="4.23622"
                           yFract="0.47757648"
                           z3="0.07518"
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                     <atom elementType="Cu"
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                           xFract="0.32583357"
                           y3="5.16679"
                           yFract="0.58248566"
                           z3="14.56356"
                           zFract="0.5467796"/>
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                           xFract="0.32260346"
                           y3="7.33219"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.34024"
                           yFract="0.82751274"
                           z3="2.12324"
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                     <atom elementType="Cu"
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                           y3="5.08979"
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                           z3="1.97599"
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                           y3="7.31154"
                           yFract="0.8242772"
                           z3="1.95328"
                           zFract="0.07333466"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.48673745"
                           z3="26.5674"
                           zFract="0.99745614"/>
                     <atom elementType="Cu"
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                           xFract="0.02621448"
                           y3="6.54256"
                           yFract="0.73758511"
                           z3="0.07621"
                           zFract="0.00286126"/>
                     <atom elementType="Cu"
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                           xFract="0.07619361"
                           y3="7.37727"
                           yFract="0.83168737"
                           z3="14.59712"
                           zFract="0.54803959"/>
                     <atom elementType="Cu"
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                           x3="3.70664"
                           xFract="0.07143709"
                           y3="5.15276"
                           yFract="0.58090397"
                           z3="14.74264"
                           zFract="0.55350304"/>
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                           x3="10.35136"
                           xFract="0.51718427"
                           y3="8.75398"
                           yFract="0.98689279"
                           z3="0.03171"
                           zFract="0.00119053"/>
                     <atom elementType="Cu"
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                           x3="8.84116"
                           xFract="0.82739652"
                           y3="0.63492"
                           yFract="0.07157864"
                           z3="14.50372"
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               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2672"
                           xFract="0.02087023"
                           y3="8.75281"
                           yFract="0.98676089"
                           z3="26.62568"
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                     <atom elementType="Cu"
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                           x3="3.67318"
                           xFract="0.3205213"
                           y3="0.67593"
                           yFract="0.07620196"
                           z3="14.88977"
                           zFract="0.55902695"/>
                     <atom elementType="Cu"
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                           x3="5.02692"
                           xFract="0.32407963"
                           y3="2.95755"
                           yFract="0.33342374"
                           z3="14.91988"
                           zFract="0.56015741"/>
                     <atom elementType="Cu"
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                           x3="3.64897"
                           xFract="0.2299977"
                           y3="2.23993"
                           yFract="0.2525218"
                           z3="12.86019"
                           zFract="0.48282766"/>
                     <atom elementType="Cu"
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                           x3="7.50867"
                           xFract="0.2334292"
                           y3="8.86425"
                           yFract="0.99932424"
                           z3="12.54931"
                           zFract="0.47115586"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.42091"
                           xFract="0.9916309"
                           y3="2.18958"
                           yFract="0.24684552"
                           z3="12.81806"
                           zFract="0.48124591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.11971"
                           xFract="0.98591942"
                           y3="0.03716"
                           yFract="0.00418929"
                           z3="12.56555"
                           zFract="0.47176558"/>
                     <atom elementType="Cu"
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                           x3="6.37426"
                           xFract="0.42100714"
                           y3="3.57167"
                           yFract="0.40265746"
                           z3="10.45675"
                           zFract="0.39259203"/>
                     <atom elementType="Cu"
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                           x3="5.1019"
                           xFract="0.41867112"
                           y3="1.40932"
                           yFract="0.15888176"
                           z3="10.42199"
                           zFract="0.39128699"/>
                     <atom elementType="Cu"
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                           x3="3.75212"
                           xFract="0.15773988"
                           y3="3.70048"
                           yFract="0.41717905"
                           z3="10.45839"
                           zFract="0.3926536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52668"
                           xFract="0.15749161"
                           y3="1.58236"
                           yFract="0.17838968"
                           z3="10.54342"
                           zFract="0.395846"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45939"
                           xFract="0.42693592"
                           y3="3.61394"
                           yFract="0.40742283"
                           z3="4.09719"
                           zFract="0.15382639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.22209"
                           xFract="0.42527156"
                           y3="1.5004"
                           yFract="0.1691498"
                           z3="4.17346"
                           zFract="0.1566899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94352"
                           xFract="0.17929309"
                           y3="3.64963"
                           yFract="0.4114464"
                           z3="4.1826"
                           zFract="0.15703306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61639"
                           xFract="0.17199191"
                           y3="1.4805"
                           yFract="0.16690634"
                           z3="4.10073"
                           zFract="0.1539593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38076"
                           xFract="0.09663637"
                           y3="0.67717"
                           yFract="0.07634175"
                           z3="2.05392"
                           zFract="0.07711312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54766"
                           xFract="0.08769694"
                           y3="2.85689"
                           yFract="0.32207569"
                           z3="2.08296"
                           zFract="0.07820341"/>
                     <atom elementType="Cu"
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                           x3="3.93463"
                           xFract="0.34478922"
                           y3="0.69825"
                           yFract="0.07871824"
                           z3="2.10762"
                           zFract="0.07912925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21643"
                           xFract="0.34618336"
                           y3="2.89366"
                           yFract="0.32622101"
                           z3="2.00431"
                           zFract="0.07525054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97095"
                           xFract="0.27070772"
                           y3="2.0754"
                           yFract="0.23397327"
                           z3="26.45209"
                           zFract="0.9931269"/>
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                           id="a29"
                           x3="7.84439"
                           xFract="0.28056398"
                           y3="8.60954"
                           yFract="0.97060914"
                           z3="26.62347"
                           zFract="0.99956125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.36332"
                           xFract="0.02158619"
                           y3="1.97839"
                           yFract="0.2230367"
                           z3="26.58847"
                           zFract="0.9982472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56878"
                           xFract="0.08732947"
                           y3="2.89999"
                           yFract="0.32693463"
                           z3="15.1917"
                           zFract="0.57036272"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14886"
                           xFract="0.07247342"
                           y3="0.70417"
                           yFract="0.07938564"
                           z3="14.89166"
                           zFract="0.55909791"/>
                     <atom elementType="Cu"
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                           x3="2.83238"
                           xFract="0.03837922"
                           y3="4.22496"
                           yFract="0.47630707"
                           z3="0.07704"
                           zFract="0.00289242"/>
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                           xFract="0.32490104"
                           y3="5.16823"
                           yFract="0.582648"
                           z3="14.55802"
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                           z3="14.68513"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.2027"
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                           z3="2.06632"
                           zFract="0.07757867"/>
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                           y3="7.34299"
                           yFract="0.82782276"
                           z3="2.1316"
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                     <atom elementType="Cu"
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                           z3="1.9518"
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                     <atom elementType="Cu"
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                           xFract="0.27641274"
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                           yFract="0.73658739"
                           z3="26.56693"
                           zFract="0.99743849"/>
                     <atom elementType="Cu"
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                           xFract="0.28072796"
                           y3="4.31428"
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                           zFract="0.99735364"/>
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                           y3="6.5435"
                           yFract="0.73769108"
                           z3="0.08215"
                           zFract="0.00308427"/>
                     <atom elementType="Cu"
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                           x3="5.03564"
                           xFract="0.07561598"
                           y3="7.38052"
                           yFract="0.83205376"
                           z3="14.59328"
                           zFract="0.54789542"/>
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                           xFract="0.07211641"
                           y3="5.15408"
                           yFract="0.58105278"
                           z3="14.74741"
                           zFract="0.55368213"/>
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                           x3="10.34846"
                           xFract="0.51767732"
                           y3="8.74021"
                           yFract="0.98534041"
                           z3="0.0269"
                           zFract="0.00100994"/>
                     <atom elementType="Cu"
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                           x3="8.83749"
                           xFract="0.82690518"
                           y3="0.63728"
                           yFract="0.0718447"
                           z3="14.49746"
                           zFract="0.54429792"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.27119"
                           xFract="0.02122371"
                           y3="8.75345"
                           yFract="0.98683304"
                           z3="26.62486"
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                     <atom elementType="Cu"
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                           x3="3.68354"
                           xFract="0.32125037"
                           y3="0.68094"
                           yFract="0.07676677"
                           z3="14.89375"
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                           x3="5.02013"
                           xFract="0.32332764"
                           y3="2.95913"
                           yFract="0.33360187"
                           z3="14.92038"
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                     <atom elementType="Cu"
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                           x3="3.64747"
                           xFract="0.22962577"
                           y3="2.24393"
                           yFract="0.25297274"
                           z3="12.86609"
                           zFract="0.48304917"/>
                     <atom elementType="Cu"
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                           x3="7.51522"
                           xFract="0.23405404"
                           y3="8.86451"
                           yFract="0.99935355"
                           z3="12.54534"
                           zFract="0.47100681"/>
                     <atom elementType="Cu"
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                           x3="11.42662"
                           xFract="0.99261115"
                           y3="2.18208"
                           yFract="0.24599999"
                           z3="12.81799"
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                     <atom elementType="Cu"
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                           x3="10.12066"
                           xFract="0.98623539"
                           y3="0.0332"
                           yFract="0.00374285"
                           z3="12.55811"
                           zFract="0.47148625"/>
                     <atom elementType="Cu"
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                           x3="6.36934"
                           xFract="0.42032499"
                           y3="3.57525"
                           yFract="0.40306106"
                           z3="10.4591"
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                     <atom elementType="Cu"
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                           x3="5.1062"
                           xFract="0.41943027"
                           y3="1.4033"
                           yFract="0.15820309"
                           z3="10.41017"
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                     <atom elementType="Cu"
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                           x3="3.74337"
                           xFract="0.15738163"
                           y3="3.69168"
                           yFract="0.41618697"
                           z3="10.45598"
                           zFract="0.39256312"/>
                     <atom elementType="Cu"
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                           x3="2.53028"
                           xFract="0.15770837"
                           y3="1.58475"
                           yFract="0.17865912"
                           z3="10.5524"
                           zFract="0.39618315"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45846"
                           xFract="0.42640658"
                           y3="3.62172"
                           yFract="0.40829992"
                           z3="4.09028"
                           zFract="0.15356696"/>
                     <atom elementType="Cu"
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                           x3="5.21699"
                           xFract="0.42464906"
                           y3="1.50261"
                           yFract="0.16939895"
                           z3="4.17385"
                           zFract="0.15670454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9431"
                           xFract="0.17891557"
                           y3="3.6556"
                           yFract="0.41211944"
                           z3="4.18945"
                           zFract="0.15729024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61122"
                           xFract="0.17157001"
                           y3="1.47903"
                           yFract="0.16674062"
                           z3="4.10113"
                           zFract="0.15397432"/>
                     <atom elementType="Cu"
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                           x3="1.37737"
                           xFract="0.09557149"
                           y3="0.69019"
                           yFract="0.07780958"
                           z3="2.05796"
                           zFract="0.0772648"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54332"
                           xFract="0.08724785"
                           y3="2.85734"
                           yFract="0.32212642"
                           z3="2.08645"
                           zFract="0.07833444"/>
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                           id="a26"
                           x3="3.93821"
                           xFract="0.34477235"
                           y3="0.70475"
                           yFract="0.07945103"
                           z3="2.11386"
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                     <atom elementType="Cu"
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                           x3="5.21668"
                           xFract="0.34565254"
                           y3="2.90351"
                           yFract="0.32733146"
                           z3="2.00042"
                           zFract="0.0751045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9698"
                           xFract="0.27034573"
                           y3="2.07983"
                           yFract="0.23447269"
                           z3="26.45336"
                           zFract="0.99317458"/>
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                           id="a29"
                           x3="7.83479"
                           xFract="0.27960585"
                           y3="8.60991"
                           yFract="0.97065085"
                           z3="26.61804"
                           zFract="0.99935739"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35626"
                           xFract="0.02133263"
                           y3="1.97066"
                           yFract="0.22216525"
                           z3="26.58122"
                           zFract="0.997975"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56956"
                           xFract="0.08711477"
                           y3="2.90515"
                           yFract="0.32751635"
                           z3="15.19809"
                           zFract="0.57060262"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14541"
                           xFract="0.07114282"
                           y3="0.7218"
                           yFract="0.08137318"
                           z3="14.89789"
                           zFract="0.55933181"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8448"
                           xFract="0.04020567"
                           y3="4.21407"
                           yFract="0.47507937"
                           z3="0.07866"
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                           xFract="0.32394851"
                           y3="5.16954"
                           yFract="0.58279568"
                           z3="14.55288"
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                           y3="7.33862"
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                           xFract="0.99257842"
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                     <atom elementType="Cu"
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                           z3="2.13961"
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                           y3="5.08492"
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                           z3="1.97225"
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                           yFract="0.82496489"
                           z3="1.9517"
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                           y3="4.31118"
                           yFract="0.48602721"
                           z3="26.56197"
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                     <atom elementType="Cu"
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                           xFract="0.02635773"
                           y3="6.54473"
                           yFract="0.73782975"
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                           x3="5.03148"
                           xFract="0.07504016"
                           y3="7.38353"
                           yFract="0.8323931"
                           z3="14.58939"
                           zFract="0.54774937"/>
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                           x3="3.72234"
                           xFract="0.07282618"
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                           yFract="0.58119144"
                           z3="14.75208"
                           zFract="0.55385746"/>
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                           x3="10.34596"
                           xFract="0.51820718"
                           y3="8.72648"
                           yFract="0.98379254"
                           z3="0.02219"
                           zFract="0.00083311"/>
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                           x3="8.8335"
                           xFract="0.82635949"
                           y3="0.64005"
                           yFract="0.07215698"
                           z3="14.49189"
                           zFract="0.54408879"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="5.27499"
                           xFract="0.02158738"
                           y3="8.75358"
                           yFract="0.9868477"
                           z3="26.62401"
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                           x3="3.69414"
                           xFract="0.32201133"
                           y3="0.6858"
                           yFract="0.07731467"
                           z3="14.89722"
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                     <atom elementType="Cu"
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                           x3="5.01355"
                           xFract="0.32259785"
                           y3="2.96068"
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                           z3="14.92023"
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                     <atom elementType="Cu"
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                           x3="3.64657"
                           xFract="0.22934569"
                           y3="2.24734"
                           yFract="0.25335718"
                           z3="12.87164"
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                     <atom elementType="Cu"
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                           x3="7.52187"
                           xFract="0.23468807"
                           y3="8.86478"
                           yFract="0.99938399"
                           z3="12.54196"
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                     <atom elementType="Cu"
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                           x3="11.43213"
                           xFract="0.9935589"
                           y3="2.17481"
                           yFract="0.2451804"
                           z3="12.81752"
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                     <atom elementType="Cu"
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                           x3="10.12223"
                           xFract="0.9866739"
                           y3="0.02814"
                           yFract="0.0031724"
                           z3="12.55046"
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                     <atom elementType="Cu"
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                           x3="6.36429"
                           xFract="0.41959632"
                           y3="3.57943"
                           yFract="0.4035323"
                           z3="10.46143"
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                     <atom elementType="Cu"
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                           x3="5.10981"
                           xFract="0.42008937"
                           y3="1.39786"
                           yFract="0.1575898"
                           z3="10.39899"
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                           x3="3.73514"
                           xFract="0.15706401"
                           y3="3.68306"
                           yFract="0.41521518"
                           z3="10.45401"
                           zFract="0.39248916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53371"
                           xFract="0.15793672"
                           y3="1.58664"
                           yFract="0.17887219"
                           z3="10.56146"
                           zFract="0.3965233"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                           xFract="0.25000011"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4576"
                           xFract="0.42585927"
                           y3="3.62994"
                           yFract="0.40922662"
                           z3="4.08363"
                           zFract="0.15331729"/>
                     <atom elementType="Cu"
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                           x3="5.2118"
                           xFract="0.42406005"
                           y3="1.50407"
                           yFract="0.16956354"
                           z3="4.17415"
                           zFract="0.15671581"/>
                     <atom elementType="Cu"
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                           x3="3.94216"
                           xFract="0.17846811"
                           y3="3.66191"
                           yFract="0.4128308"
                           z3="4.19589"
                           zFract="0.15753202"/>
                     <atom elementType="Cu"
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                           xFract="0.17119878"
                           y3="1.47725"
                           yFract="0.16653995"
                           z3="4.10233"
                           zFract="0.15401937"/>
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                           id="a24"
                           x3="1.37462"
                           xFract="0.09459896"
                           y3="0.70268"
                           yFract="0.07921766"
                           z3="2.06213"
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                           x3="2.53988"
                           xFract="0.08686859"
                           y3="2.85811"
                           yFract="0.32221323"
                           z3="2.08982"
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                           xFract="0.34477557"
                           y3="0.71124"
                           yFract="0.08018269"
                           z3="2.11968"
                           zFract="0.07958204"/>
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                           x3="5.21615"
                           xFract="0.34504726"
                           y3="2.91333"
                           yFract="0.32843854"
                           z3="1.99638"
                           zFract="0.07495282"/>
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                           x3="3.96879"
                           xFract="0.2700194"
                           y3="2.08387"
                           yFract="0.23492815"
                           z3="26.45528"
                           zFract="0.99324666"/>
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                           x3="7.82514"
                           xFract="0.27856393"
                           y3="8.61168"
                           yFract="0.97085039"
                           z3="26.61218"
                           zFract="0.99913738"/>
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                           id="a30"
                           x3="1.35016"
                           xFract="0.02115081"
                           y3="1.96332"
                           yFract="0.22133776"
                           z3="26.57377"
                           zFract="0.9976953"/>
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                           id="a31"
                           x3="2.56961"
                           xFract="0.08682259"
                           y3="2.91042"
                           yFract="0.32811047"
                           z3="15.20356"
                           zFract="0.57080799"/>
                     <atom elementType="Cu"
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                           x3="1.14208"
                           xFract="0.06982618"
                           y3="0.73939"
                           yFract="0.08335622"
                           z3="14.9036"
                           zFract="0.55954618"/>
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                           xFract="0.04198455"
                           y3="4.20366"
                           yFract="0.47390578"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="6.54625"
                           yFract="0.73800111"
                           z3="0.0932"
                           zFract="0.00349913"/>
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                           x3="5.02726"
                           xFract="0.07447088"
                           y3="7.38632"
                           yFract="0.83270763"
                           z3="14.58542"
                           zFract="0.54760032"/>
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                           y3="5.15647"
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                           z3="14.75662"
                           zFract="0.55402791"/>
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                           xFract="0.51876763"
                           y3="8.7129"
                           yFract="0.98226158"
                           z3="0.01758"
                           zFract="0.00066003"/>
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                           x3="8.82922"
                           xFract="0.82576293"
                           y3="0.64322"
                           yFract="0.07251435"
                           z3="14.4870"
                           zFract="0.5439052"/>
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               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27856"
                           xFract="0.02196073"
                           y3="8.75314"
                           yFract="0.98679809"
                           z3="26.62317"
                           zFract="0.99954999"/>
                     <atom elementType="Cu"
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                           x3="3.70492"
                           xFract="0.32279831"
                           y3="0.69051"
                           yFract="0.07784566"
                           z3="14.90018"
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                     <atom elementType="Cu"
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                           x3="5.00725"
                           xFract="0.32189821"
                           y3="2.96218"
                           yFract="0.33394571"
                           z3="14.91944"
                           zFract="0.56014089"/>
                     <atom elementType="Cu"
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                           x3="3.64631"
                           xFract="0.22916529"
                           y3="2.25009"
                           yFract="0.2536672"
                           z3="12.87682"
                           zFract="0.48345202"/>
                     <atom elementType="Cu"
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                           x3="7.52861"
                           xFract="0.23533484"
                           y3="8.86498"
                           yFract="0.99940654"
                           z3="12.53919"
                           zFract="0.47077591"/>
                     <atom elementType="Cu"
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                           x3="11.43738"
                           xFract="0.99446718"
                           y3="2.16779"
                           yFract="0.24438899"
                           z3="12.81665"
                           zFract="0.48119297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.12445"
                           xFract="0.98723505"
                           y3="0.02203"
                           yFract="0.00248358"
                           z3="12.54262"
                           zFract="0.47090469"/>
                     <atom elementType="Cu"
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                           x3="6.35912"
                           xFract="0.41882607"
                           y3="3.58414"
                           yFract="0.40406329"
                           z3="10.46366"
                           zFract="0.39285146"/>
                     <atom elementType="Cu"
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                           x3="5.11269"
                           xFract="0.42064281"
                           y3="1.39303"
                           yFract="0.15704528"
                           z3="10.38849"
                           zFract="0.39002925"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.7275"
                           xFract="0.15678821"
                           y3="3.67472"
                           yFract="0.41427496"
                           z3="10.45249"
                           zFract="0.39243209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53693"
                           xFract="0.15817781"
                           y3="1.58794"
                           yFract="0.17901875"
                           z3="10.57057"
                           zFract="0.39686533"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45684"
                           xFract="0.42530143"
                           y3="3.63852"
                           yFract="0.4101939"
                           z3="4.0773"
                           zFract="0.15307964"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.20659"
                           xFract="0.42350911"
                           y3="1.50482"
                           yFract="0.16964809"
                           z3="4.17438"
                           zFract="0.15672444"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9407"
                           xFract="0.17795297"
                           y3="3.66852"
                           yFract="0.41357599"
                           z3="4.20189"
                           zFract="0.15775729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60195"
                           xFract="0.17087915"
                           y3="1.47523"
                           yFract="0.16631222"
                           z3="4.10435"
                           zFract="0.15409521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3725"
                           xFract="0.09372232"
                           y3="0.71456"
                           yFract="0.08055697"
                           z3="2.06639"
                           zFract="0.0775813"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53735"
                           xFract="0.08655901"
                           y3="2.85922"
                           yFract="0.32233837"
                           z3="2.09308"
                           zFract="0.07858336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94596"
                           xFract="0.34479903"
                           y3="0.7177"
                           yFract="0.08091096"
                           z3="2.12502"
                           zFract="0.07978252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21481"
                           xFract="0.34436853"
                           y3="2.92305"
                           yFract="0.32953434"
                           z3="1.99225"
                           zFract="0.07479776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96794"
                           xFract="0.26973743"
                           y3="2.0874"
                           yFract="0.2353261"
                           z3="26.45786"
                           zFract="0.99334353"/>
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                           id="a29"
                           x3="7.81549"
                           xFract="0.27744647"
                           y3="8.61479"
                           yFract="0.971201"
                           z3="26.60592"
                           zFract="0.99890235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34508"
                           xFract="0.02104547"
                           y3="1.95639"
                           yFract="0.2205565"
                           z3="26.56613"
                           zFract="0.99740846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56894"
                           xFract="0.08645504"
                           y3="2.91578"
                           yFract="0.32871474"
                           z3="15.20813"
                           zFract="0.57097957"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1389"
                           xFract="0.06853096"
                           y3="0.75686"
                           yFract="0.08532572"
                           z3="14.90878"
                           zFract="0.55974066"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86893"
                           xFract="0.04370356"
                           y3="4.19381"
                           yFract="0.47279533"
                           z3="0.08125"
                           zFract="0.00305048"/>
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                           xFract="0.32201882"
                           y3="5.1718"
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                           z3="14.5437"
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                           xFract="0.3226321"
                           y3="7.34611"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.05877"
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                     <atom elementType="Cu"
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                           y3="7.35029"
                           yFract="0.82864574"
                           z3="2.15443"
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                           y3="5.08102"
                           yFract="0.57281625"
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                           y3="7.32239"
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                     <atom elementType="Cu"
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                           zFract="0.99826034"/>
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                           y3="4.30527"
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                           zFract="0.99704803"/>
                     <atom elementType="Cu"
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                           x3="4.05214"
                           xFract="0.02651801"
                           y3="6.54807"
                           yFract="0.73820629"
                           z3="0.09826"
                           zFract="0.00368911"/>
                     <atom elementType="Cu"
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                           x3="5.02303"
                           xFract="0.07391021"
                           y3="7.38894"
                           yFract="0.833003"
                           z3="14.58137"
                           zFract="0.54744826"/>
                     <atom elementType="Cu"
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                           xFract="0.07430274"
                           y3="5.15759"
                           yFract="0.58144848"
                           z3="14.7610"
                           zFract="0.55419236"/>
                     <atom elementType="Cu"
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                           x3="10.34216"
                           xFract="0.51935417"
                           y3="8.69955"
                           yFract="0.98075655"
                           z3="0.01308"
                           zFract="0.00049108"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.82469"
                           xFract="0.82512055"
                           y3="0.64677"
                           yFract="0.07291457"
                           z3="14.4828"
                           zFract="0.54374752"/>
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               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.28185"
                           xFract="0.02234113"
                           y3="8.75209"
                           yFract="0.98667972"
                           z3="26.62236"
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                     <atom elementType="Cu"
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                           x3="3.71581"
                           xFract="0.32360393"
                           y3="0.69508"
                           yFract="0.07836086"
                           z3="14.90264"
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                     <atom elementType="Cu"
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                           x3="5.00129"
                           xFract="0.32123515"
                           y3="2.96362"
                           yFract="0.33410805"
                           z3="14.91801"
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                     <atom elementType="Cu"
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                           x3="3.64671"
                           xFract="0.22909105"
                           y3="2.2521"
                           yFract="0.2538938"
                           z3="12.88165"
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                           x3="7.5354"
                           xFract="0.2359927"
                           y3="8.86507"
                           yFract="0.99941669"
                           z3="12.53703"
                           zFract="0.47069482"/>
                     <atom elementType="Cu"
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                           x3="11.4423"
                           xFract="0.99532858"
                           y3="2.16103"
                           yFract="0.24362689"
                           z3="12.81535"
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                           id="a7"
                           x3="10.12731"
                           xFract="0.98791618"
                           y3="0.0149"
                           yFract="0.00167977"
                           z3="12.53461"
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                     <atom elementType="Cu"
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                           x3="6.35384"
                           xFract="0.41801971"
                           y3="3.5893"
                           yFract="0.40464501"
                           z3="10.4657"
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                     <atom elementType="Cu"
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                           x3="5.11485"
                           xFract="0.42109157"
                           y3="1.38881"
                           yFract="0.15656954"
                           z3="10.37874"
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                     <atom elementType="Cu"
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                           x3="3.72051"
                           xFract="0.15655614"
                           y3="3.66673"
                           yFract="0.41337419"
                           z3="10.45143"
                           zFract="0.39239229"/>
                     <atom elementType="Cu"
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                           x3="2.5399"
                           xFract="0.15843058"
                           y3="1.5886"
                           yFract="0.17909315"
                           z3="10.5797"
                           zFract="0.39720811"/>
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                           xFract="0.25000011"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42474049"
                           y3="3.64738"
                           yFract="0.41119274"
                           z3="4.0713"
                           zFract="0.15285437"/>
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                           x3="5.2014"
                           xFract="0.42299394"
                           y3="1.50497"
                           yFract="0.169665"
                           z3="4.17453"
                           zFract="0.15673007"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9387"
                           xFract="0.17736877"
                           y3="3.67542"
                           yFract="0.41435387"
                           z3="4.20741"
                           zFract="0.15796453"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59793"
                           xFract="0.17061012"
                           y3="1.47304"
                           yFract="0.16606533"
                           z3="4.10724"
                           zFract="0.15420371"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37101"
                           xFract="0.09294496"
                           y3="0.72577"
                           yFract="0.08182075"
                           z3="2.07067"
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                           id="a25"
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                           xFract="0.08631573"
                           y3="2.86073"
                           yFract="0.3225086"
                           z3="2.09621"
                           zFract="0.07870087"/>
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                           x3="3.95007"
                           xFract="0.34483729"
                           y3="0.72414"
                           yFract="0.08163699"
                           z3="2.12983"
                           zFract="0.07996311"/>
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                           x3="5.21266"
                           xFract="0.34361861"
                           y3="2.93263"
                           yFract="0.33061435"
                           z3="1.98804"
                           zFract="0.0746397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96731"
                           xFract="0.26951302"
                           y3="2.09029"
                           yFract="0.23565191"
                           z3="26.46108"
                           zFract="0.99346442"/>
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                           x3="7.80589"
                           xFract="0.2762623"
                           y3="8.61917"
                           yFract="0.97169479"
                           z3="26.59931"
                           zFract="0.99865418"/>
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                           x3="1.34106"
                           xFract="0.021016"
                           y3="1.94995"
                           yFract="0.21983048"
                           z3="26.55832"
                           zFract="0.99711524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56751"
                           xFract="0.08600709"
                           y3="2.92125"
                           yFract="0.32933141"
                           z3="15.2118"
                           zFract="0.57111736"/>
                     <atom elementType="Cu"
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                           x3="1.13591"
                           xFract="0.06726612"
                           y3="0.77412"
                           yFract="0.08727156"
                           z3="14.91343"
                           zFract="0.55991525"/>
                     <atom elementType="Cu"
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                           xFract="0.04534395"
                           y3="4.18461"
                           yFract="0.47175815"
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                           y3="5.17277"
                           yFract="0.58315982"
                           z3="14.5396"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.0735648"/>
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                           y3="4.30247"
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                           zFract="0.99694328"/>
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                           xFract="0.02660436"
                           y3="6.55021"
                           yFract="0.73844755"
                           z3="0.1030"
                           zFract="0.00386707"/>
                     <atom elementType="Cu"
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                           xFract="0.07335897"
                           y3="7.39141"
                           yFract="0.83328146"
                           z3="14.57722"
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                           xFract="0.07505191"
                           y3="5.15871"
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                           zFract="0.55435042"/>
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                           xFract="0.51996158"
                           y3="8.68654"
                           yFract="0.97928985"
                           z3="0.0087"
                           zFract="0.00032664"/>
                     <atom elementType="Cu"
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                           x3="8.81993"
                           xFract="0.82443655"
                           y3="0.65066"
                           yFract="0.07335311"
                           z3="14.47929"
                           zFract="0.54361574"/>
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               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="5.28483"
                           xFract="0.02272847"
                           y3="8.75038"
                           yFract="0.98648694"
                           z3="26.62161"
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                           x3="3.72674"
                           xFract="0.32442191"
                           y3="0.6995"
                           yFract="0.07885916"
                           z3="14.9046"
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                           x3="4.99573"
                           xFract="0.32061565"
                           y3="2.96498"
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                           z3="14.91595"
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                     <atom elementType="Cu"
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                           x3="3.64779"
                           xFract="0.22912772"
                           y3="2.25332"
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                           z3="12.88612"
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                     <atom elementType="Cu"
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                           x3="7.54219"
                           xFract="0.23666013"
                           y3="8.86499"
                           yFract="0.99940767"
                           z3="12.53548"
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                     <atom elementType="Cu"
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                           x3="11.44682"
                           xFract="0.99613514"
                           y3="2.15455"
                           yFract="0.24289636"
                           z3="12.81365"
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                     <atom elementType="Cu"
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                           x3="10.13078"
                           xFract="0.98871043"
                           y3="0.00682"
                           yFract="0.00076886"
                           z3="12.52648"
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                     <atom elementType="Cu"
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                           x3="6.34842"
                           xFract="0.41717769"
                           y3="3.59485"
                           yFract="0.40527069"
                           z3="10.46747"
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                     <atom elementType="Cu"
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                           x3="5.11627"
                           xFract="0.42143144"
                           y3="1.38524"
                           yFract="0.15616707"
                           z3="10.36979"
                           zFract="0.38932717"/>
                     <atom elementType="Cu"
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                           x3="3.71423"
                           xFract="0.15636971"
                           y3="3.65916"
                           yFract="0.41252078"
                           z3="10.45084"
                           zFract="0.39237014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54258"
                           xFract="0.15869505"
                           y3="1.58855"
                           yFract="0.17908752"
                           z3="10.5888"
                           zFract="0.39754976"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.25000011"
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.45573"
                           xFract="0.4241835"
                           y3="3.65643"
                           yFract="0.41221301"
                           z3="4.06566"
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                     <atom elementType="Cu"
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                           x3="5.19628"
                           xFract="0.42251548"
                           y3="1.50459"
                           yFract="0.16962216"
                           z3="4.17462"
                           zFract="0.15673345"/>
                     <atom elementType="Cu"
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                           x3="3.93615"
                           xFract="0.17671733"
                           y3="3.68256"
                           yFract="0.41515881"
                           z3="4.2124"
                           zFract="0.15815188"/>
                     <atom elementType="Cu"
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                           x3="2.5944"
                           xFract="0.17039568"
                           y3="1.47073"
                           yFract="0.16580491"
                           z3="4.11098"
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                           x3="1.37013"
                           xFract="0.09226718"
                           y3="0.73627"
                           yFract="0.08300448"
                           z3="2.0749"
                           zFract="0.0779008"/>
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                           xFract="0.08613818"
                           y3="2.86265"
                           yFract="0.32272505"
                           z3="2.09924"
                           zFract="0.07881463"/>
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                           x3="3.95431"
                           xFract="0.34489106"
                           y3="0.73053"
                           yFract="0.08235737"
                           z3="2.13407"
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                           x3="5.2097"
                           xFract="0.34280089"
                           y3="2.94201"
                           yFract="0.33167182"
                           z3="1.98381"
                           zFract="0.07448088"/>
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                           id="a28"
                           x3="3.96694"
                           xFract="0.26935626"
                           y3="2.09243"
                           yFract="0.23589317"
                           z3="26.46493"
                           zFract="0.99360897"/>
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                           x3="7.79639"
                           xFract="0.27502195"
                           y3="8.62472"
                           yFract="0.97232048"
                           z3="26.59243"
                           zFract="0.99839587"/>
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                           x3="1.33813"
                           xFract="0.02106251"
                           y3="1.94405"
                           yFract="0.21916533"
                           z3="26.55036"
                           zFract="0.99681638"/>
                     <atom elementType="Cu"
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                           x3="2.56534"
                           xFract="0.08548069"
                           y3="2.92683"
                           yFract="0.32996048"
                           z3="15.21458"
                           zFract="0.57122173"/>
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                           x3="1.13314"
                           xFract="0.06603911"
                           y3="0.79109"
                           yFract="0.08918469"
                           z3="14.91756"
                           zFract="0.5600703"/>
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                           xFract="0.04689031"
                           y3="4.17616"
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                           z3="0.08312"
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                           xFract="0.3201125"
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                           z3="1.96449"
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                           yFract="0.73872262"
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                     <atom elementType="Cu"
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                           xFract="0.07281937"
                           y3="7.39376"
                           yFract="0.83354639"
                           z3="14.57294"
                           zFract="0.54713177"/>
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                           z3="14.7692"
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                           y3="8.67399"
                           yFract="0.977875"
                           z3="0.00444"
                           zFract="0.0001667"/>
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                           xFract="0.82371539"
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                           yFract="0.07382886"
                           z3="14.47647"
                           zFract="0.54350986"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.28746"
                           xFract="0.02312109"
                           y3="8.74797"
                           yFract="0.98621525"
                           z3="26.62097"
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                           x3="3.73765"
                           xFract="0.32524582"
                           y3="0.70378"
                           yFract="0.07934167"
                           z3="14.90607"
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                     <atom elementType="Cu"
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                           x3="4.99062"
                           xFract="0.3200446"
                           y3="2.96626"
                           yFract="0.33440568"
                           z3="14.91327"
                           zFract="0.55990924"/>
                     <atom elementType="Cu"
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                           x3="3.64956"
                           xFract="0.22927911"
                           y3="2.2537"
                           yFract="0.25407418"
                           z3="12.89023"
                           zFract="0.48395549"/>
                     <atom elementType="Cu"
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                           x3="7.54896"
                           xFract="0.23733858"
                           y3="8.86468"
                           yFract="0.99937272"
                           z3="12.53455"
                           zFract="0.47060171"/>
                     <atom elementType="Cu"
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                           x3="11.45087"
                           xFract="0.99687891"
                           y3="2.14837"
                           yFract="0.24219965"
                           z3="12.81151"
                           zFract="0.4810"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25607"
                           xFract="0.98961021"
                           y3="8.86812"
                           yFract="0.99976053"
                           z3="12.51825"
                           zFract="0.46998974"/>
                     <atom elementType="Cu"
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                           x3="6.34287"
                           xFract="0.41630608"
                           y3="3.6007"
                           yFract="0.4059302"
                           z3="10.46888"
                           zFract="0.39304744"/>
                     <atom elementType="Cu"
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                           x3="5.11695"
                           xFract="0.42166299"
                           y3="1.38231"
                           yFract="0.15583675"
                           z3="10.36172"
                           zFract="0.38902419"/>
                     <atom elementType="Cu"
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                           x3="3.70871"
                           xFract="0.15623043"
                           y3="3.65207"
                           yFract="0.41172148"
                           z3="10.45071"
                           zFract="0.39236526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54496"
                           xFract="0.15897364"
                           y3="1.58773"
                           yFract="0.17899507"
                           z3="10.59785"
                           zFract="0.39788954"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45544"
                           xFract="0.42363998"
                           y3="3.66557"
                           yFract="0.41324342"
                           z3="4.06042"
                           zFract="0.15244589"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.19127"
                           xFract="0.422072"
                           y3="1.50378"
                           yFract="0.16953085"
                           z3="4.17466"
                           zFract="0.15673496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93306"
                           xFract="0.17600134"
                           y3="3.68991"
                           yFract="0.41598742"
                           z3="4.21685"
                           zFract="0.15831895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59138"
                           xFract="0.1702333"
                           y3="1.46838"
                           yFract="0.16553998"
                           z3="4.1156"
                           zFract="0.15451758"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36983"
                           xFract="0.09168886"
                           y3="0.74601"
                           yFract="0.08410253"
                           z3="2.07903"
                           zFract="0.07805586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53521"
                           xFract="0.08602371"
                           y3="2.86501"
                           yFract="0.32299111"
                           z3="2.10215"
                           zFract="0.07892389"/>
                     <atom elementType="Cu"
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                           x3="3.95862"
                           xFract="0.34495505"
                           y3="0.73686"
                           yFract="0.08307099"
                           z3="2.13768"
                           zFract="0.08025784"/>
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                           id="a27"
                           x3="5.20596"
                           xFract="0.34192223"
                           y3="2.95112"
                           yFract="0.33269885"
                           z3="1.97959"
                           zFract="0.07432245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96685"
                           xFract="0.26927645"
                           y3="2.09369"
                           yFract="0.23603522"
                           z3="26.4694"
                           zFract="0.99377679"/>
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                           id="a29"
                           x3="7.78706"
                           xFract="0.27373788"
                           y3="8.63134"
                           yFract="0.97306679"
                           z3="26.58534"
                           zFract="0.99812968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.33629"
                           xFract="0.02118331"
                           y3="1.93872"
                           yFract="0.21856445"
                           z3="26.54227"
                           zFract="0.99651265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5624"
                           xFract="0.08487292"
                           y3="2.93252"
                           yFract="0.33060195"
                           z3="15.21648"
                           zFract="0.57129307"/>
                     <atom elementType="Cu"
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                           x3="1.1306"
                           xFract="0.06485541"
                           y3="0.80769"
                           yFract="0.09105612"
                           z3="14.92117"
                           zFract="0.56020584"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90168"
                           xFract="0.04832433"
                           y3="4.16856"
                           yFract="0.46994873"
                           z3="0.08382"
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                     <atom elementType="Cu"
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                           x3="6.25678"
                           xFract="0.31918743"
                           y3="5.17452"
                           yFract="0.58335711"
                           z3="14.53218"
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                           y3="7.35942"
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                     <atom elementType="Cu"
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                           y3="7.35659"
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                           y3="7.32726"
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                           z3="1.97069"
                           zFract="0.0739883"/>
                     <atom elementType="Cu"
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                           yFract="0.73151538"
                           z3="26.6101"
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                     <atom elementType="Cu"
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                           xFract="0.02678995"
                           y3="6.55537"
                           yFract="0.73902927"
                           z3="0.11145"
                           zFract="0.00418432"/>
                     <atom elementType="Cu"
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                           xFract="0.07229405"
                           y3="7.39603"
                           yFract="0.83380231"
                           z3="14.56854"
                           zFract="0.54696657"/>
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                           xFract="0.07653249"
                           y3="5.16104"
                           yFract="0.58183742"
                           z3="14.77297"
                           zFract="0.55464176"/>
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                           x3="10.3395"
                           xFract="0.5212111"
                           y3="8.6620"
                           yFract="0.97652329"
                           z3="0.00027"
                           zFract="0.00001014"/>
                     <atom elementType="Cu"
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                           x3="8.8099"
                           xFract="0.8229652"
                           y3="0.65939"
                           yFract="0.0743373"
                           z3="14.47432"
                           zFract="0.54342914"/>
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               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.2897"
                           xFract="0.02351509"
                           y3="8.74486"
                           yFract="0.98586464"
                           z3="26.62045"
                           zFract="0.99944787"/>
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                           x3="3.74846"
                           xFract="0.32606843"
                           y3="0.70791"
                           yFract="0.07980727"
                           z3="14.90706"
                           zFract="0.55967609"/>
                     <atom elementType="Cu"
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                           x3="4.98601"
                           xFract="0.319528"
                           y3="2.96744"
                           yFract="0.33453871"
                           z3="14.90997"
                           zFract="0.55978534"/>
                     <atom elementType="Cu"
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                           x3="3.6520"
                           xFract="0.22954552"
                           y3="2.2532"
                           yFract="0.25401781"
                           z3="12.89396"
                           zFract="0.48409553"/>
                     <atom elementType="Cu"
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                           x3="7.55567"
                           xFract="0.23802582"
                           y3="8.86411"
                           yFract="0.99930846"
                           z3="12.53422"
                           zFract="0.47058932"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.45442"
                           xFract="0.99755639"
                           y3="2.1425"
                           yFract="0.24153788"
                           z3="12.80893"
                           zFract="0.48090313"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.26067"
                           xFract="0.99060779"
                           y3="8.85839"
                           yFract="0.99866361"
                           z3="12.50995"
                           zFract="0.46967812"/>
                     <atom elementType="Cu"
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                           x3="6.3372"
                           xFract="0.41540978"
                           y3="3.60678"
                           yFract="0.40661564"
                           z3="10.46985"
                           zFract="0.39308386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.1169"
                           xFract="0.42178663"
                           y3="1.38003"
                           yFract="0.15557971"
                           z3="10.35456"
                           zFract="0.38875537"/>
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                           x3="3.70397"
                           xFract="0.15613687"
                           y3="3.64552"
                           yFract="0.41098305"
                           z3="10.45104"
                           zFract="0.39237765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5470"
                           xFract="0.15926526"
                           y3="1.58609"
                           yFract="0.17881019"
                           z3="10.6068"
                           zFract="0.39822556"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45534"
                           xFract="0.42311445"
                           y3="3.67472"
                           yFract="0.41427496"
                           z3="4.05559"
                           zFract="0.15226455"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18641"
                           xFract="0.42166177"
                           y3="1.50264"
                           yFract="0.16940233"
                           z3="4.17466"
                           zFract="0.15673496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92943"
                           xFract="0.17522361"
                           y3="3.69742"
                           yFract="0.41683407"
                           z3="4.22071"
                           zFract="0.15846387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58891"
                           xFract="0.17012348"
                           y3="1.46605"
                           yFract="0.1652773"
                           z3="4.12108"
                           zFract="0.15472333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37009"
                           xFract="0.09121031"
                           y3="0.75495"
                           yFract="0.0851104"
                           z3="2.08297"
                           zFract="0.07820378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5363"
                           xFract="0.08597173"
                           y3="2.86782"
                           yFract="0.3233079"
                           z3="2.10497"
                           zFract="0.07902976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96297"
                           xFract="0.34502632"
                           y3="0.74313"
                           yFract="0.08377785"
                           z3="2.14064"
                           zFract="0.08036897"/>
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                           id="a27"
                           x3="5.20148"
                           xFract="0.34098935"
                           y3="2.95991"
                           yFract="0.3336898"
                           z3="1.97542"
                           zFract="0.07416589"/>
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                           id="a28"
                           x3="3.96709"
                           xFract="0.26928354"
                           y3="2.09398"
                           yFract="0.23606791"
                           z3="26.47447"
                           zFract="0.99396714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.77796"
                           xFract="0.27242271"
                           y3="8.63891"
                           yFract="0.97392021"
                           z3="26.57811"
                           zFract="0.99785824"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.33554"
                           xFract="0.02137445"
                           y3="1.93403"
                           yFract="0.21803571"
                           z3="26.53407"
                           zFract="0.99620479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55871"
                           xFract="0.08418515"
                           y3="2.93833"
                           yFract="0.33125695"
                           z3="15.21748"
                           zFract="0.57133061"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12834"
                           xFract="0.06372498"
                           y3="0.82383"
                           yFract="0.09287569"
                           z3="14.92426"
                           zFract="0.56032185"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91121"
                           xFract="0.04962962"
                           y3="4.16191"
                           yFract="0.46919904"
                           z3="0.08439"
                           zFract="0.00316837"/>
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                           xFract="0.3182918"
                           y3="5.17534"
                           yFract="0.58344956"
                           z3="14.52878"
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                           y3="7.36441"
                           yFract="0.83023758"
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                     <atom elementType="Cu"
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                           y3="7.35856"
                           yFract="0.82957807"
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                           z3="1.97009"
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                           z3="1.97795"
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                           y3="4.29469"
                           yFract="0.48416819"
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                           zFract="0.99660238"/>
                     <atom elementType="Cu"
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                           xFract="0.02689046"
                           y3="6.55835"
                           yFract="0.73936522"
                           z3="0.11515"
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                     <atom elementType="Cu"
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                           xFract="0.07178188"
                           y3="7.39824"
                           yFract="0.83405145"
                           z3="14.5640"
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                     <atom elementType="Cu"
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                           xFract="0.07724448"
                           y3="5.1623"
                           yFract="0.58197947"
                           z3="14.77648"
                           zFract="0.55477355"/>
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                           xFract="0.5218446"
                           y3="8.65064"
                           yFract="0.97524261"
                           z3="26.63134"
                           zFract="0.99985673"/>
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                           x3="8.80472"
                           xFract="0.82219058"
                           y3="0.66416"
                           yFract="0.07487505"
                           z3="14.47283"
                           zFract="0.5433732"/>
                     <atom elementType="Cu"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29152"
                           xFract="0.02390923"
                           y3="8.74102"
                           yFract="0.98543173"
                           z3="26.62008"
                           zFract="0.99943398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.75912"
                           xFract="0.32688372"
                           y3="0.71191"
                           yFract="0.08025822"
                           z3="14.90757"
                           zFract="0.55969524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98196"
                           xFract="0.31907114"
                           y3="2.96853"
                           yFract="0.33466159"
                           z3="14.90606"
                           zFract="0.55963854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65511"
                           xFract="0.22992863"
                           y3="2.25179"
                           yFract="0.25385885"
                           z3="12.89732"
                           zFract="0.48422168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.56229"
                           xFract="0.23872232"
                           y3="8.86322"
                           yFract="0.99920812"
                           z3="12.53452"
                           zFract="0.47060058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.45742"
                           xFract="0.99816157"
                           y3="2.13696"
                           yFract="0.24091332"
                           z3="12.80591"
                           zFract="0.48078975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.26577"
                           xFract="0.99169251"
                           y3="8.84798"
                           yFract="0.99749002"
                           z3="12.50163"
                           zFract="0.46936575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3314"
                           xFract="0.41449347"
                           y3="3.61299"
                           yFract="0.40731573"
                           z3="10.47027"
                           zFract="0.39309963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11611"
                           xFract="0.42180138"
                           y3="1.3784"
                           yFract="0.15539595"
                           z3="10.34838"
                           zFract="0.38852335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.70005"
                           xFract="0.15609066"
                           y3="3.63955"
                           yFract="0.41031002"
                           z3="10.45183"
                           zFract="0.39240731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54867"
                           xFract="0.15956922"
                           y3="1.58359"
                           yFract="0.17852834"
                           z3="10.61563"
                           zFract="0.39855708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45548"
                           xFract="0.42261855"
                           y3="3.68376"
                           yFract="0.41529409"
                           z3="4.05119"
                           zFract="0.15209935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18175"
                           xFract="0.42128346"
                           y3="1.50128"
                           yFract="0.16924901"
                           z3="4.17463"
                           zFract="0.15673383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92528"
                           xFract="0.17438778"
                           y3="3.70506"
                           yFract="0.41769538"
                           z3="4.22395"
                           zFract="0.15858552"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58705"
                           xFract="0.17006759"
                           y3="1.46382"
                           yFract="0.1650259"
                           z3="4.12742"
                           zFract="0.15496136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37087"
                           xFract="0.09082876"
                           y3="0.76307"
                           yFract="0.08602582"
                           z3="2.08666"
                           zFract="0.07834232"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53827"
                           xFract="0.08597918"
                           y3="2.8711"
                           yFract="0.32367768"
                           z3="2.1077"
                           zFract="0.07913226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96732"
                           xFract="0.3451021"
                           y3="0.74932"
                           yFract="0.08447569"
                           z3="2.1429"
                           zFract="0.08045382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19629"
                           xFract="0.34000802"
                           y3="2.96833"
                           yFract="0.33463904"
                           z3="1.97136"
                           zFract="0.07401346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96769"
                           xFract="0.26938665"
                           y3="2.09319"
                           yFract="0.23597885"
                           z3="26.48013"
                           zFract="0.99417964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.76916"
                           xFract="0.27108949"
                           y3="8.64732"
                           yFract="0.97486832"
                           z3="26.57081"
                           zFract="0.99758417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.33588"
                           xFract="0.02163424"
                           y3="1.93001"
                           yFract="0.21758251"
                           z3="26.52578"
                           zFract="0.99589354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55426"
                           xFract="0.08341642"
                           y3="2.94426"
                           yFract="0.33192548"
                           z3="15.21758"
                           zFract="0.57133436"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12637"
                           xFract="0.0626533"
                           y3="0.83943"
                           yFract="0.09463437"
                           z3="14.92683"
                           zFract="0.56041834"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91986"
                           xFract="0.05079036"
                           y3="4.1563"
                           yFract="0.46856659"
                           z3="0.08483"
                           zFract="0.00318489"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23975"
                           xFract="0.31743399"
                           y3="5.17613"
                           yFract="0.58353862"
                           z3="14.52554"
                           zFract="0.54535216"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.55944"
                           xFract="0.32263341"
                           y3="7.36966"
                           yFract="0.83082944"
                           z3="14.65037"
                           zFract="0.55003883"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.27826"
                           xFract="0.24378108"
                           y3="6.54947"
                           yFract="0.73836412"
                           z3="12.35927"
                           zFract="0.46402093"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.00911"
                           xFract="0.24526625"
                           y3="4.32489"
                           yFract="0.48757283"
                           z3="12.5556"
                           zFract="0.47139202"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.95664"
                           xFract="0.9949027"
                           y3="6.52355"
                           yFract="0.73544199"
                           z3="12.54408"
                           zFract="0.47095951"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.49688"
                           xFract="0.00110273"
                           y3="4.30516"
                           yFract="0.48534854"
                           z3="12.74177"
                           zFract="0.47838165"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.89966"
                           xFract="0.41087896"
                           y3="8.12547"
                           yFract="0.9160368"
                           z3="10.49071"
                           zFract="0.39386704"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.64373"
                           xFract="0.41473316"
                           y3="5.88176"
                           yFract="0.66308885"
                           z3="10.35963"
                           zFract="0.38894572"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.33725"
                           xFract="0.1558908"
                           y3="8.21086"
                           yFract="0.92566336"
                           z3="10.39723"
                           zFract="0.39035739"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.10308"
                           xFract="0.17235455"
                           y3="5.78114"
                           yFract="0.65174531"
                           z3="10.39413"
                           zFract="0.390241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.08046"
                           xFract="0.42827164"
                           y3="8.13007"
                           yFract="0.91655538"
                           z3="4.19591"
                           zFract="0.15753277"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.88424"
                           xFract="0.44304893"
                           y3="5.7960"
                           yFract="0.65342057"
                           z3="4.22871"
                           zFract="0.15876423"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.56951"
                           xFract="0.18277992"
                           y3="8.13612"
                           yFract="0.91723744"
                           z3="4.18778"
                           zFract="0.15722754"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.27387"
                           xFract="0.18416972"
                           y3="5.86735"
                           yFract="0.66146432"
                           z3="4.16495"
                           zFract="0.1563704"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="4.08975"
                           xFract="0.10501373"
                           y3="5.22066"
                           yFract="0.58855877"
                           z3="2.05905"
                           zFract="0.07730572"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.51146"
                           xFract="0.12320116"
                           y3="7.36048"
                           yFract="0.82979452"
                           z3="2.18284"
                           zFract="0.08195334"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.58683"
                           xFract="0.35686528"
                           y3="5.07776"
                           yFract="0.57244873"
                           z3="1.97117"
                           zFract="0.07400632"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.93409"
                           xFract="0.36148819"
                           y3="7.32927"
                           yFract="0.82627602"
                           z3="1.98616"
                           zFract="0.07456911"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.56336"
                           xFract="0.27594071"
                           y3="6.47275"
                           yFract="0.72971498"
                           z3="26.62366"
                           zFract="0.99956838"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.34154"
                           xFract="0.27955875"
                           y3="4.29231"
                           yFract="0.48389987"
                           z3="26.5413"
                           zFract="0.99647623"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.06484"
                           xFract="0.02699697"
                           y3="6.56157"
                           yFract="0.73972823"
                           z3="0.11849"
                           zFract="0.00444863"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.00277"
                           xFract="0.07128506"
                           y3="7.40042"
                           yFract="0.83429722"
                           z3="14.55931"
                           zFract="0.54662004"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.77939"
                           xFract="0.07792545"
                           y3="5.16366"
                           yFract="0.58213279"
                           z3="14.77972"
                           zFract="0.55489519"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.33977"
                           xFract="0.52247643"
                           y3="8.64002"
                           yFract="0.97404535"
                           z3="26.6273"
                           zFract="0.99970505"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.7995"
                           xFract="0.82139966"
                           y3="0.66915"
                           yFract="0.07543761"
                           z3="14.4720"
                           zFract="0.54334204"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.06383"
                           xFract="0.8191598"
                           y3="2.89877"
                           yFract="0.32679709"
                           z3="14.78725"
                           zFract="0.5551779"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.80774"
                           xFract="0.74130729"
                           y3="2.1043"
                           yFract="0.23723135"
                           z3="12.52824"
                           zFract="0.4703648"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.73277"
                           xFract="0.7516267"
                           y3="8.71958"
                           yFract="0.98301466"
                           z3="12.38277"
                           zFract="0.46490323"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.17937"
                           xFract="0.47770516"
                           y3="2.22826"
                           yFract="0.25120616"
                           z3="12.54512"
                           zFract="0.47099855"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="10.01381"
                           xFract="0.48007967"
                           y3="8.82758"
                           yFract="0.9951902"
                           z3="12.64562"
                           zFract="0.47477176"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.48868"
                           xFract="0.91027131"
                           y3="3.75032"
                           yFract="0.42279783"
                           z3="10.61322"
                           zFract="0.3984666"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.14807"
                           xFract="0.90658344"
                           y3="1.49374"
                           yFract="0.16839897"
                           z3="10.51771"
                           zFract="0.39488073"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.96828"
                           xFract="0.67142158"
                           y3="3.62217"
                           yFract="0.40835066"
                           z3="10.45533"
                           zFract="0.39253872"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.57694"
                           xFract="0.6612893"
                           y3="1.39205"
                           yFract="0.1569348"
                           z3="10.4351"
                           zFract="0.39177919"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.33333343"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.4221572"
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                           yFract="0.41629294"
                           z3="4.04724"
                           zFract="0.15195105"/>
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                           xFract="0.4209334"
                           y3="1.4998"
                           yFract="0.16908216"
                           z3="4.17458"
                           zFract="0.15673195"/>
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                           xFract="0.17349821"
                           y3="3.71277"
                           yFract="0.41856458"
                           z3="4.22657"
                           zFract="0.15868388"/>
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                           xFract="0.17006418"
                           y3="1.46175"
                           yFract="0.16479253"
                           z3="4.13458"
                           zFract="0.15523018"/>
                     <atom elementType="Cu"
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                           xFract="0.09054141"
                           y3="0.77035"
                           yFract="0.08684654"
                           z3="2.09004"
                           zFract="0.07846922"/>
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                           xFract="0.08604564"
                           y3="2.87484"
                           yFract="0.32409931"
                           z3="2.11035"
                           zFract="0.07923175"/>
                     <atom elementType="Cu"
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                           xFract="0.34517751"
                           y3="0.75543"
                           yFract="0.08516451"
                           z3="2.14444"
                           zFract="0.08051164"/>
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                           xFract="0.33898859"
                           y3="2.9763"
                           yFract="0.33553755"
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                           zFract="0.07386628"/>
                     <atom elementType="Cu"
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                           xFract="0.26959281"
                           y3="2.09123"
                           yFract="0.23575789"
                           z3="26.48636"
                           zFract="0.99441354"/>
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                           xFract="0.26975237"
                           y3="8.65644"
                           yFract="0.97589648"
                           z3="26.56351"
                           zFract="0.99731009"/>
                     <atom elementType="Cu"
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                           xFract="0.0219554"
                           y3="1.92672"
                           yFract="0.21721161"
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                           zFract="0.99558042"/>
                     <atom elementType="Cu"
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                           x3="2.54908"
                           xFract="0.08257022"
                           y3="2.9503"
                           yFract="0.3326064"
                           z3="15.21677"
                           zFract="0.57130395"/>
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                           xFract="0.06164893"
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                           z3="14.92887"
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                     <atom elementType="Cu"
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                           yFract="0.46805814"
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                           xFract="0.31662151"
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                           yFract="0.58362881"
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                           yFract="0.8314495"
                           z3="14.64383"
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                           xFract="0.24332148"
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                           xFract="0.24519921"
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                           yFract="0.48688288"
                           z3="12.55309"
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                           xFract="0.99547212"
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                           yFract="0.73523456"
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                           xFract="0.00119613"
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                           xFract="0.41144296"
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                           xFract="0.15576327"
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                           xFract="0.17295748"
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                           xFract="0.08333344"
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                     <bond atomRefs2="a127 a128" order="S"/>
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.29385"
                           xFract="0.02468744"
                           y3="8.73125"
                           yFract="0.98433029"
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                           y3="0.71947"
                           yFract="0.08111051"
                           z3="14.90722"
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                     <atom elementType="Cu"
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                           xFract="0.31835234"
                           y3="2.97037"
                           yFract="0.33486902"
                           z3="14.89649"
                           zFract="0.55927924"/>
                     <atom elementType="Cu"
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                           x3="3.66322"
                           xFract="0.23103779"
                           y3="2.24616"
                           yFract="0.25322415"
                           z3="12.90283"
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                           y3="8.86033"
                           yFract="0.99888232"
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                           xFract="0.99914177"
                           y3="2.12688"
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                           xFract="0.99407222"
                           y3="8.82556"
                           yFract="0.99496247"
                           z3="12.48507"
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                           y3="3.62546"
                           yFract="0.40872156"
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                           y3="1.37708"
                           yFract="0.15524714"
                           z3="10.33912"
                           zFract="0.38817569"/>
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                           y3="3.62954"
                           yFract="0.40918152"
                           z3="10.4548"
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                           y3="1.57585"
                           yFract="0.17765576"
                           z3="10.63273"
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                           xFract="0.33333343"
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                           zFract="0.23548614"/>
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                           yFract="0.41725909"
                           z3="4.04375"
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                           x3="5.17314"
                           xFract="0.42061026"
                           y3="1.49831"
                           yFract="0.16891418"
                           z3="4.17455"
                           zFract="0.15673083"/>
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                           x3="3.91548"
                           xFract="0.17255953"
                           y3="3.72052"
                           yFract="0.41943829"
                           z3="4.22855"
                           zFract="0.15875822"/>
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                           x3="2.58525"
                           xFract="0.17011225"
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                           yFract="0.1645851"
                           z3="4.14253"
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                           xFract="0.08616874"
                           y3="2.87903"
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                           x3="3.97583"
                           xFract="0.34524977"
                           y3="0.76144"
                           yFract="0.08584206"
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                           x3="5.18403"
                           xFract="0.33793959"
                           y3="2.98379"
                           yFract="0.33638195"
                           z3="1.96371"
                           zFract="0.07372624"/>
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                           x3="3.97004"
                           xFract="0.26990695"
                           y3="2.08803"
                           yFract="0.23539713"
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                           zFract="0.99466847"/>
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                           xFract="0.26842592"
                           y3="8.66615"
                           yFract="0.97699115"
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                           zFract="0.99703902"/>
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                           x3="1.33967"
                           xFract="0.02233177"
                           y3="1.9242"
                           yFract="0.21692751"
                           z3="26.50908"
                           zFract="0.99526655"/>
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                           xFract="0.08164583"
                           y3="2.95648"
                           yFract="0.33330312"
                           z3="15.21504"
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                     <atom elementType="Cu"
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                           xFract="0.06071933"
                           y3="0.86863"
                           yFract="0.09792628"
                           z3="14.9304"
                           zFract="0.56055237"/>
                     <atom elementType="Cu"
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                           xFract="0.05262453"
                           y3="4.14846"
                           yFract="0.46768273"
                           z3="0.08536"
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                           xFract="0.31586257"
                           y3="5.17775"
                           yFract="0.58372125"
                           z3="14.51935"
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                     <atom elementType="Cu"
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                           xFract="0.32254698"
                           y3="7.38091"
                           yFract="0.83209773"
                           z3="14.63673"
                           zFract="0.54952672"/>
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                           xFract="0.24278679"
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                           yFract="0.73726945"
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                           zFract="0.46308157"/>
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                           xFract="0.24505743"
                           y3="4.31311"
                           yFract="0.48624479"
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                           zFract="0.47120204"/>
                     <atom elementType="Cu"
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                           x3="13.96655"
                           xFract="0.99608782"
                           y3="6.51969"
                           yFract="0.73500683"
                           z3="12.52606"
                           zFract="0.47028296"/>
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                           xFract="0.00119576"
                           y3="4.30758"
                           yFract="0.48562136"
                           z3="12.74249"
                           zFract="0.47840868"/>
                     <atom elementType="Cu"
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                           xFract="0.41196803"
                           y3="8.11694"
                           yFract="0.91507515"
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                           zFract="0.39321076"/>
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                           xFract="0.41448666"
                           y3="5.86954"
                           yFract="0.66171121"
                           z3="10.34659"
                           zFract="0.38845614"/>
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                           xFract="0.1556815"
                           y3="8.19992"
                           yFract="0.92443003"
                           z3="10.4014"
                           zFract="0.39051395"/>
                     <atom elementType="Cu"
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                           xFract="0.17347219"
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                           yFract="0.65070701"
                           z3="10.3969"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           yFract="0.83333332"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           zFract="0.23548614"/>
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                           xFract="0.42718055"
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                           xFract="0.44153431"
                           y3="5.81925"
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                           yFract="0.91728141"
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                           yFract="0.83021841"
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                     <bond atomRefs2="a108 a113" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
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                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s8;s8s9;s4s9s10;;s10s11s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s25s26;;s1;s28;s2s3s4;s2s31;s25;s3;s5s34;s5s34;s4s8s10s34s36;s7;s4s10s37;s5;s8s36s40;s5s36s40s41;s8s10s36s37s41;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s33s55;s54s55s56;s20s27s55s56s57;s52s53s57s58;s57s58s59;s28;s33s56s57s60;s34s35;s3s31s34s37s39s63;s29;;s6s66;s6s66;s7s38;s4s8s9s37s68;s5s40;;s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s80s81s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s85s86s89s90;;;s28s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92s94;s67;s38s69s98;s38s69s71s98s99;s6s67s68s72s74s98s100;s5s35s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s95s101s102;s7s38s69;s38s72s100s104;s40s69s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s58s59s86s89s91s119;s52s59s118s119;s84s91s117s119s120s121;s93s116s117s118s121;s93s121s122s123;s92s97;s29s65s97;s35s71s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29433"
                           xFract="0.02506574"
                           y3="8.72537"
                           yFract="0.9836674"
                           z3="26.62011"
                           zFract="0.9994351"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.78942"
                           xFract="0.32921518"
                           y3="0.72303"
                           yFract="0.08151185"
                           z3="14.90637"
                           zFract="0.55965018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97348"
                           xFract="0.31809722"
                           y3="2.97112"
                           yFract="0.33495358"
                           z3="14.89085"
                           zFract="0.55906749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66812"
                           xFract="0.23175406"
                           y3="2.24194"
                           yFract="0.2527484"
                           z3="12.90494"
                           zFract="0.48450777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.58131"
                           xFract="0.24085832"
                           y3="8.85827"
                           yFract="0.99865008"
                           z3="12.53905"
                           zFract="0.47077066"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4628"
                           xFract="0.99951037"
                           y3="2.12235"
                           yFract="0.23926624"
                           z3="12.79411"
                           zFract="0.48034672"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.2834"
                           xFract="0.99534156"
                           y3="8.81378"
                           yFract="0.99363443"
                           z3="12.47693"
                           zFract="0.4684384"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31319"
                           xFract="0.41166938"
                           y3="3.63155"
                           yFract="0.40940812"
                           z3="10.46745"
                           zFract="0.39299375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10955"
                           xFract="0.4212201"
                           y3="1.37735"
                           yFract="0.15527758"
                           z3="10.33612"
                           zFract="0.38806305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.69327"
                           xFract="0.156219"
                           y3="3.62553"
                           yFract="0.40872945"
                           z3="10.45696"
                           zFract="0.39259991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55131"
                           xFract="0.16056032"
                           y3="1.57058"
                           yFract="0.17706164"
                           z3="10.6409"
                           zFract="0.39950582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45747"
                           xFract="0.42136868"
                           y3="3.70938"
                           yFract="0.4181824"
                           z3="4.04074"
                           zFract="0.15170701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16925"
                           xFract="0.42030769"
                           y3="1.49694"
                           yFract="0.16875973"
                           z3="4.17452"
                           zFract="0.1567297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90989"
                           xFract="0.1715786"
                           y3="3.72824"
                           yFract="0.42030861"
                           z3="4.22986"
                           zFract="0.1588074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58537"
                           xFract="0.1702119"
                           y3="1.45835"
                           yFract="0.16440923"
                           z3="4.15122"
                           zFract="0.15585492"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37595"
                           xFract="0.09023457"
                           y3="0.78241"
                           yFract="0.08820614"
                           z3="2.09559"
                           zFract="0.07867759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54929"
                           xFract="0.08634767"
                           y3="2.88365"
                           yFract="0.32509252"
                           z3="2.11552"
                           zFract="0.07942585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9799"
                           xFract="0.34531344"
                           y3="0.76736"
                           yFract="0.08650946"
                           z3="2.14528"
                           zFract="0.08054317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17711"
                           xFract="0.33687221"
                           y3="2.99074"
                           yFract="0.33716547"
                           z3="1.96022"
                           zFract="0.07359521"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97183"
                           xFract="0.27033424"
                           y3="2.08355"
                           yFract="0.23489207"
                           z3="26.50047"
                           zFract="0.99494329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.74528"
                           xFract="0.26712447"
                           y3="8.6763"
                           yFract="0.97813542"
                           z3="26.5492"
                           zFract="0.99677283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34303"
                           xFract="0.02275677"
                           y3="1.92248"
                           yFract="0.21673361"
                           z3="26.50074"
                           zFract="0.99495343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5366"
                           xFract="0.08064829"
                           y3="2.96278"
                           yFract="0.33401336"
                           z3="15.21237"
                           zFract="0.57113876"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12247"
                           xFract="0.05986955"
                           y3="0.88206"
                           yFract="0.09944033"
                           z3="14.9314"
                           zFract="0.56058992"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93955"
                           xFract="0.05327305"
                           y3="4.14636"
                           yFract="0.46744598"
                           z3="0.08545"
                           zFract="0.00320817"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21796"
                           xFract="0.31516678"
                           y3="5.17861"
                           yFract="0.5838182"
                           z3="14.51633"
                           zFract="0.54500638"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.56777"
                           xFract="0.32247546"
                           y3="7.38689"
                           yFract="0.83277189"
                           z3="14.62907"
                           zFract="0.54923913"/>
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                           x3="6.25428"
                           xFract="0.24219123"
                           y3="6.53614"
                           yFract="0.73686134"
                           z3="12.32297"
                           zFract="0.46265807"/>
                     <atom elementType="Cu"
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                           xFract="0.24484297"
                           y3="4.30796"
                           yFract="0.4856642"
                           z3="12.54796"
                           zFract="0.47110518"/>
                     <atom elementType="Cu"
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                           x3="13.97197"
                           xFract="0.99673987"
                           y3="6.51751"
                           yFract="0.73476106"
                           z3="12.5162"
                           zFract="0.46991277"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.49965"
                           xFract="0.00110599"
                           y3="4.3099"
                           yFract="0.48588291"
                           z3="12.74253"
                           zFract="0.47841019"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.4124466"
                           y3="8.11278"
                           yFract="0.91460617"
                           z3="10.46401"
                           zFract="0.3928646"/>
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                           xFract="0.41433848"
                           y3="5.86337"
                           yFract="0.66101563"
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                           zFract="0.38820797"/>
                     <atom elementType="Cu"
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                           xFract="0.15565453"
                           y3="8.19373"
                           yFract="0.92373219"
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                           zFract="0.39060743"/>
                     <atom elementType="Cu"
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                           x3="5.11113"
                           xFract="0.17388737"
                           y3="5.76789"
                           yFract="0.65025155"
                           z3="10.39835"
                           zFract="0.39039944"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42663865"
                           y3="8.15568"
                           yFract="0.91944256"
                           z3="4.21492"
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                           xFract="0.44057896"
                           y3="5.83218"
                           yFract="0.65749938"
                           z3="4.21904"
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                           xFract="0.18283288"
                           y3="8.13596"
                           yFract="0.9172194"
                           z3="4.17855"
                           zFract="0.156881"/>
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                           xFract="0.18529955"
                           y3="5.86577"
                           yFract="0.6612862"
                           z3="4.1775"
                           zFract="0.15684158"/>
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                           xFract="0.1045829"
                           y3="5.2163"
                           yFract="0.58806724"
                           z3="2.06866"
                           zFract="0.07766652"/>
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                           xFract="0.12256861"
                           y3="7.36609"
                           yFract="0.83042698"
                           z3="2.19279"
                           zFract="0.08232691"/>
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                           xFract="0.35506722"
                           y3="5.08127"
                           yFract="0.57284444"
                           z3="1.97711"
                           zFract="0.07422934"/>
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                           yFract="0.82646316"
                           z3="2.0156"
                           zFract="0.07567442"/>
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                           xFract="0.27594732"
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                           yFract="0.72709498"
                           z3="0.00747"
                           zFract="0.00028046"/>
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                           xFract="0.27920187"
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                           yFract="0.48315694"
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                           zFract="0.99604785"/>
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                           xFract="0.02735841"
                           y3="6.57208"
                           yFract="0.74091309"
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                           yFract="0.97105219"
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                           z3="14.47332"
                           zFract="0.5433916"/>
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                           xFract="0.81958951"
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                           yFract="0.32758963"
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                           xFract="0.73836774"
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                           xFract="0.75039097"
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                           yFract="0.98442386"
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                           xFract="0.48043295"
                           y3="8.82204"
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                           zFract="0.39853981"/>
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                           zFract="0.39322916"/>
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                           xFract="0.67103009"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.58333354"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           yFract="0.33333355"
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                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.91885498"
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                           yFract="0.41519263"
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                           zFract="0.15675898"/>
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                           yFract="0.15947701"
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                           xFract="0.67595799"
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                           zFract="0.07101516"/>
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                           xFract="0.83803636"
                           y3="2.8935"
                           yFract="0.32620297"
                           z3="1.91876"
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                           xFract="0.77370981"
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                           y3="8.67076"
                           yFract="0.97751086"
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                           yFract="0.23593714"
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                           yFract="0.47497227"
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                           xFract="0.81638374"
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                           zFract="0.54086561"/>
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                           xFract="0.74347664"
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                           yFract="0.73622213"
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                           xFract="0.74500725"
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                           yFract="0.49030556"
                           z3="12.56516"
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                           xFract="0.48573686"
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                           yFract="0.49628397"
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                           xFract="0.92112744"
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                           z3="10.41841"
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                           xFract="0.89527679"
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                           yFract="0.67223967"
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                           xFract="0.65625156"
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                           xFract="0.65633864"
                           y3="5.89387"
                           yFract="0.66445409"
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                           yFract="0.83333332"
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                           xFract="0.83333376"
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                           xFract="0.83333289"
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                           yFract="0.83333332"
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                           xFract="0.75000065"
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                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.50000054"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.50000043"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.93209914"
                           y3="8.16949"
                           yFract="0.92099945"
                           z3="4.24655"
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                           xFract="0.92042878"
                           y3="5.95254"
                           yFract="0.67106834"
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                           xFract="0.67239286"
                           y3="8.16387"
                           yFract="0.92036588"
                           z3="4.23058"
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                           yFract="0.65374976"
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                           xFract="0.61507994"
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                           xFract="0.5949716"
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                           yFract="0.84238381"
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                           xFract="0.79862728"
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                           yFract="0.46970861"
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                           xFract="0.53234825"
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                           yFract="0.73421429"
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                           xFract="0.57663779"
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                           yFract="0.82841914"
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                           xFract="0.57777417"
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                           yFract="0.58499179"
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s8;s8s9;s4s9s10;;s10s11s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s25s26;;s1;s28;s2s3s4;s2s31;s25;s3;s5s34;s5s34;s4s8s10s34s36;s7;s4s10s37;s5;s8s36s40;s5s36s40s41;s8s10s36s37s41;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s33s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;s57s58s59;s28;s33s56s57s60;s34s35;s3s31s34s37s39s63;s29;;s6s66;s6s66;s7s38;s4s8s9s37s68;s5s40;;s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s80s81s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s85s86s89s90;;;s28s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92s94;s67;s38s69s98;s38s69s71s98s99;s6s67s68s72s74s98s100;s5s35s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s95s101s102;s7s38s69;s38s72s100s104;s40s69s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s58s59s86s89s91s119;s52s59s118s119;s84s91s117s119s120s121;s93s116s117s118s121;s93s121s122s123;s92s97;s29s65s97;s35s71s98s99s100s102;s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29436"
                           xFract="0.02543281"
                           y3="8.71891"
                           yFract="0.98293913"
                           z3="26.62057"
                           zFract="0.99945237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.79873"
                           xFract="0.32993192"
                           y3="0.72644"
                           yFract="0.08189628"
                           z3="14.90508"
                           zFract="0.55960175"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97198"
                           xFract="0.3179147"
                           y3="2.97176"
                           yFract="0.33502573"
                           z3="14.88467"
                           zFract="0.55883547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67351"
                           xFract="0.23256947"
                           y3="2.23681"
                           yFract="0.25217006"
                           z3="12.90658"
                           zFract="0.48456934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.58724"
                           xFract="0.2415782"
                           y3="8.85577"
                           yFract="0.99836824"
                           z3="12.54177"
                           zFract="0.47087278"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4633"
                           xFract="0.99979537"
                           y3="2.11816"
                           yFract="0.23879388"
                           z3="12.78925"
                           zFract="0.48016426"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.28982"
                           xFract="0.99664422"
                           y3="8.80179"
                           yFract="0.99228272"
                           z3="12.46894"
                           zFract="0.46813842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.30686"
                           xFract="0.41072105"
                           y3="3.63741"
                           yFract="0.41006876"
                           z3="10.46491"
                           zFract="0.39289839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10606"
                           xFract="0.42082976"
                           y3="1.37823"
                           yFract="0.15537678"
                           z3="10.33426"
                           zFract="0.38799322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.69263"
                           xFract="0.15634422"
                           y3="3.6222"
                           yFract="0.40835404"
                           z3="10.45956"
                           zFract="0.39269753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55135"
                           xFract="0.16091428"
                           y3="1.56437"
                           yFract="0.17636155"
                           z3="10.64877"
                           zFract="0.3998013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45872"
                           xFract="0.42105556"
                           y3="3.7171"
                           yFract="0.41905273"
                           z3="4.03821"
                           zFract="0.15161203"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16568"
                           xFract="0.4200234"
                           y3="1.4958"
                           yFract="0.16863121"
                           z3="4.17451"
                           zFract="0.15672932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9039"
                           xFract="0.170562"
                           y3="3.7359"
                           yFract="0.42117217"
                           z3="4.23052"
                           zFract="0.15883218"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58619"
                           xFract="0.1703596"
                           y3="1.45715"
                           yFract="0.16427395"
                           z3="4.1606"
                           zFract="0.15620708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37843"
                           xFract="0.09020669"
                           y3="0.7872"
                           yFract="0.08874615"
                           z3="2.09767"
                           zFract="0.07875569"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.55456"
                           xFract="0.08657866"
                           y3="2.88868"
                           yFract="0.32565958"
                           z3="2.11806"
                           zFract="0.07952122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98378"
                           xFract="0.34536475"
                           y3="0.77317"
                           yFract="0.08716446"
                           z3="2.14456"
                           zFract="0.08051614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16976"
                           xFract="0.33579498"
                           y3="2.99712"
                           yFract="0.33788473"
                           z3="1.95701"
                           zFract="0.0734747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97402"
                           xFract="0.27087499"
                           y3="2.07775"
                           yFract="0.2342382"
                           z3="26.5083"
                           zFract="0.99523727"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.73842"
                           xFract="0.26586453"
                           y3="8.68677"
                           yFract="0.97931578"
                           z3="26.54232"
                           zFract="0.99651453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34729"
                           xFract="0.02322229"
                           y3="1.9216"
                           yFract="0.2166344"
                           z3="26.49246"
                           zFract="0.99464256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.52937"
                           xFract="0.07957996"
                           y3="2.96921"
                           yFract="0.33473825"
                           z3="15.20874"
                           zFract="0.57100247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12191"
                           xFract="0.05910802"
                           y3="0.8946"
                           yFract="0.10085404"
                           z3="14.93187"
                           zFract="0.56060756"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94374"
                           xFract="0.05372948"
                           y3="4.14552"
                           yFract="0.46735129"
                           z3="0.08543"
                           zFract="0.00320742"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21207"
                           xFract="0.31453987"
                           y3="5.17953"
                           yFract="0.58392192"
                           z3="14.51331"
                           zFract="0.544893"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.5704"
                           xFract="0.32238332"
                           y3="7.39308"
                           yFract="0.83346973"
                           z3="14.62083"
                           zFract="0.54892977"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.24611"
                           xFract="0.24155422"
                           y3="6.53329"
                           yFract="0.73654004"
                           z3="12.31269"
                           zFract="0.46227212"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.98942"
                           xFract="0.2445586"
                           y3="4.30334"
                           yFract="0.48514336"
                           z3="12.54537"
                           zFract="0.47100794"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.9776"
                           xFract="0.99741975"
                           y3="6.5152"
                           yFract="0.73450064"
                           z3="12.50584"
                           zFract="0.46952381"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.49957"
                           xFract="0.00092851"
                           y3="4.31291"
                           yFract="0.48622224"
                           z3="12.74233"
                           zFract="0.47840268"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.9104"
                           xFract="0.41287113"
                           y3="8.10873"
                           yFract="0.91414959"
                           z3="10.45451"
                           zFract="0.39250793"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.62384"
                           xFract="0.41417452"
                           y3="5.85722"
                           yFract="0.6603223"
                           z3="10.33338"
                           zFract="0.38796018"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.32147"
                           xFract="0.15569003"
                           y3="8.18709"
                           yFract="0.92298362"
                           z3="10.40656"
                           zFract="0.39070768"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.11219"
                           xFract="0.1741983"
                           y3="5.76421"
                           yFract="0.64983668"
                           z3="10.39971"
                           zFract="0.3904505"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.0776"
                           xFract="0.42609901"
                           y3="8.16366"
                           yFract="0.9203422"
                           z3="4.22087"
                           zFract="0.15846988"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.87673"
                           xFract="0.43950293"
                           y3="5.8459"
                           yFract="0.65904612"
                           z3="4.21395"
                           zFract="0.15821007"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.57042"
                           xFract="0.18293585"
                           y3="8.13493"
                           yFract="0.91710328"
                           z3="4.17598"
                           zFract="0.15678451"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.2877"
                           xFract="0.18559777"
                           y3="5.86597"
                           yFract="0.66130874"
                           z3="4.18201"
                           zFract="0.15701091"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="4.07889"
                           xFract="0.10433223"
                           y3="5.21394"
                           yFract="0.58780118"
                           z3="2.07353"
                           zFract="0.07784937"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.50449"
                           xFract="0.12210015"
                           y3="7.36794"
                           yFract="0.83063554"
                           z3="2.19479"
                           zFract="0.08240199"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.56575"
                           xFract="0.35449039"
                           y3="5.08338"
                           yFract="0.57308231"
                           z3="1.98001"
                           zFract="0.07433822"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.93262"
                           xFract="0.36123419"
                           y3="7.33123"
                           yFract="0.82649698"
                           z3="2.02667"
                           zFract="0.07609004"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.5464"
                           xFract="0.27600635"
                           y3="6.44221"
                           yFract="0.72627201"
                           z3="0.01332"
                           zFract="0.00050009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.33223"
                           xFract="0.27913512"
                           y3="4.2837"
                           yFract="0.48292921"
                           z3="26.52559"
                           zFract="0.99588641"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.07808"
                           xFract="0.02749596"
                           y3="6.57565"
                           yFract="0.74131556"
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               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29395"
                           xFract="0.02578623"
                           y3="8.71193"
                           yFract="0.98215222"
                           z3="26.62128"
                           zFract="0.99947903"/>
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                           x3="3.80754"
                           xFract="0.3306083"
                           y3="0.7297"
                           yFract="0.0822638"
                           z3="14.90338"
                           zFract="0.55953793"/>
                     <atom elementType="Cu"
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                           x3="4.97119"
                           xFract="0.31780769"
                           y3="2.97229"
                           yFract="0.33508548"
                           z3="14.87796"
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                     <atom elementType="Cu"
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                           x3="3.67932"
                           xFract="0.23347662"
                           y3="2.23078"
                           yFract="0.25149026"
                           z3="12.90773"
                           zFract="0.48461251"/>
                     <atom elementType="Cu"
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                           x3="7.59291"
                           xFract="0.24229919"
                           y3="8.8528"
                           yFract="0.99803341"
                           z3="12.54507"
                           zFract="0.47099668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.46315"
                           xFract="0.99999774"
                           y3="2.11431"
                           yFract="0.23835984"
                           z3="12.78392"
                           zFract="0.47996415"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.29639"
                           xFract="0.99796603"
                           y3="8.78972"
                           yFract="0.99092199"
                           z3="12.46117"
                           zFract="0.4678467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.30042"
                           xFract="0.40977945"
                           y3="3.64296"
                           yFract="0.41069445"
                           z3="10.46148"
                           zFract="0.39276961"/>
                     <atom elementType="Cu"
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                           x3="5.10197"
                           xFract="0.4203487"
                           y3="1.37968"
                           yFract="0.15554025"
                           z3="10.33354"
                           zFract="0.38796619"/>
                     <atom elementType="Cu"
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                           x3="3.69276"
                           xFract="0.15650741"
                           y3="3.61953"
                           yFract="0.40805303"
                           z3="10.46258"
                           zFract="0.39281091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55097"
                           xFract="0.16127965"
                           y3="1.55723"
                           yFract="0.17555661"
                           z3="10.65627"
                           zFract="0.40008288"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46029"
                           xFract="0.42080468"
                           y3="3.72427"
                           yFract="0.41986105"
                           z3="4.03618"
                           zFract="0.15153581"/>
                     <atom elementType="Cu"
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                           x3="5.16244"
                           xFract="0.4197516"
                           y3="1.49501"
                           yFract="0.16854215"
                           z3="4.17453"
                           zFract="0.15673007"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89755"
                           xFract="0.16951702"
                           y3="3.74344"
                           yFract="0.42202221"
                           z3="4.23051"
                           zFract="0.15883181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58773"
                           xFract="0.17055561"
                           y3="1.45634"
                           yFract="0.16418263"
                           z3="4.1706"
                           zFract="0.15658252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38125"
                           xFract="0.09025655"
                           y3="0.7912"
                           yFract="0.08919709"
                           z3="2.09923"
                           zFract="0.07881426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.56058"
                           xFract="0.08686146"
                           y3="2.89409"
                           yFract="0.32626949"
                           z3="2.12059"
                           zFract="0.0796162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9874"
                           xFract="0.34539801"
                           y3="0.77885"
                           yFract="0.0878048"
                           z3="2.14306"
                           zFract="0.08045982"/>
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                           id="a27"
                           x3="5.16209"
                           xFract="0.33472146"
                           y3="3.00288"
                           yFract="0.33853409"
                           z3="1.95412"
                           zFract="0.07336619"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97662"
                           xFract="0.27152961"
                           y3="2.07064"
                           yFract="0.23343664"
                           z3="26.51663"
                           zFract="0.99555001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.73223"
                           xFract="0.26465986"
                           y3="8.69742"
                           yFract="0.98051642"
                           z3="26.53571"
                           zFract="0.99626636"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35238"
                           xFract="0.02371924"
                           y3="1.9216"
                           yFract="0.2166344"
                           z3="26.48428"
                           zFract="0.99433545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.52153"
                           xFract="0.07844474"
                           y3="2.97577"
                           yFract="0.3354778"
                           z3="15.20412"
                           zFract="0.57082902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12175"
                           xFract="0.05844134"
                           y3="0.90615"
                           yFract="0.10215615"
                           z3="14.9318"
                           zFract="0.56060494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94664"
                           xFract="0.05398781"
                           y3="4.14596"
                           yFract="0.46740089"
                           z3="0.08527"
                           zFract="0.00320141"/>
                     <atom elementType="Cu"
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                           x3="6.20702"
                           xFract="0.31399046"
                           y3="5.18053"
                           yFract="0.58403466"
                           z3="14.51026"
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                           xFract="0.3222672"
                           y3="7.39947"
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                           zFract="0.54859937"/>
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                           y3="6.53119"
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                           xFract="0.9981177"
                           y3="6.51276"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.36978"
                           yFract="0.83084297"
                           z3="2.1961"
                           zFract="0.08245118"/>
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                           y3="5.08595"
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                           z3="1.98337"
                           zFract="0.07446437"/>
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                           y3="7.33146"
                           yFract="0.82652291"
                           z3="2.03821"
                           zFract="0.0765233"/>
                     <atom elementType="Cu"
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                           xFract="0.276103"
                           y3="6.43523"
                           yFract="0.72548511"
                           z3="0.01889"
                           zFract="0.00070921"/>
                     <atom elementType="Cu"
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                           xFract="0.2791011"
                           y3="4.28174"
                           yFract="0.48270825"
                           z3="26.52103"
                           zFract="0.99571521"/>
                     <atom elementType="Cu"
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                           x3="4.08159"
                           xFract="0.02764305"
                           y3="6.57912"
                           yFract="0.74170676"
                           z3="0.1303"
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                     <atom elementType="Cu"
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                           x3="4.98616"
                           xFract="0.06902811"
                           y3="7.41169"
                           yFract="0.83556776"
                           z3="14.53379"
                           zFract="0.5456619"/>
                     <atom elementType="Cu"
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                           x3="3.81153"
                           xFract="0.08056338"
                           y3="5.17253"
                           yFract="0.58313277"
                           z3="14.79099"
                           zFract="0.55531831"/>
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                           x3="10.34772"
                           xFract="0.52544815"
                           y3="8.60107"
                           yFract="0.96965426"
                           z3="26.60661"
                           zFract="0.99892825"/>
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                           xFract="0.817428"
                           y3="0.69636"
                           yFract="0.07850517"
                           z3="14.47721"
                           zFract="0.54353764"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.07838"
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                           x3="5.29312"
                           xFract="0.02612289"
                           y3="8.70452"
                           yFract="0.98131685"
                           z3="26.62224"
                           zFract="0.99951507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.81578"
                           xFract="0.33123749"
                           y3="0.73281"
                           yFract="0.08261441"
                           z3="14.90127"
                           zFract="0.55945871"/>
                     <atom elementType="Cu"
                           id="a3"
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                           xFract="0.31777508"
                           y3="2.97273"
                           yFract="0.33513508"
                           z3="14.87075"
                           zFract="0.55831285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68547"
                           xFract="0.23446487"
                           y3="2.2239"
                           yFract="0.25071463"
                           z3="12.90834"
                           zFract="0.48463542"/>
                     <atom elementType="Cu"
                           id="a5"
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                           xFract="0.24301795"
                           y3="8.84935"
                           yFract="0.99764447"
                           z3="12.54893"
                           zFract="0.4711416"/>
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                           x3="1.21986"
                           xFract="0.00011665"
                           y3="2.11079"
                           yFract="0.23796301"
                           z3="12.77812"
                           zFract="0.47974639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.30303"
                           xFract="0.99929073"
                           y3="8.77772"
                           yFract="0.98956916"
                           z3="12.45367"
                           zFract="0.46756512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.29387"
                           xFract="0.40884853"
                           y3="3.64813"
                           yFract="0.41127729"
                           z3="10.45715"
                           zFract="0.39260705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09732"
                           xFract="0.41978198"
                           y3="1.38168"
                           yFract="0.15576572"
                           z3="10.33399"
                           zFract="0.38798308"/>
                     <atom elementType="Cu"
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                           x3="3.69361"
                           xFract="0.15670539"
                           y3="3.61749"
                           yFract="0.40782305"
                           z3="10.46601"
                           zFract="0.39293969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55018"
                           xFract="0.16165572"
                           y3="1.54919"
                           yFract="0.17465021"
                           z3="10.66335"
                           zFract="0.4003487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42062195"
                           y3="3.73082"
                           yFract="0.42059947"
                           z3="4.03467"
                           zFract="0.15147912"/>
                     <atom elementType="Cu"
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                           xFract="0.41948763"
                           y3="1.49467"
                           yFract="0.16850382"
                           z3="4.17459"
                           zFract="0.15673233"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.16845191"
                           y3="3.7508"
                           yFract="0.42285195"
                           z3="4.22984"
                           zFract="0.15880665"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.17079614"
                           y3="1.45597"
                           yFract="0.16414092"
                           z3="4.18114"
                           zFract="0.15697824"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.09038007"
                           y3="0.79443"
                           yFract="0.08956123"
                           z3="2.10023"
                           zFract="0.0788518"/>
                     <atom elementType="Cu"
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                           xFract="0.08719245"
                           y3="2.89984"
                           yFract="0.32691772"
                           z3="2.12313"
                           zFract="0.07971157"/>
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                           id="a26"
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                           xFract="0.34541141"
                           y3="0.78438"
                           yFract="0.08842823"
                           z3="2.14081"
                           zFract="0.08037535"/>
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                           id="a27"
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                           xFract="0.33366197"
                           y3="3.00801"
                           yFract="0.33911243"
                           z3="1.9516"
                           zFract="0.07327158"/>
                     <atom elementType="Cu"
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                           xFract="0.27229292"
                           y3="2.06226"
                           yFract="0.23249191"
                           z3="26.52543"
                           zFract="0.9958804"/>
                     <atom elementType="Cu"
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                           xFract="0.26352463"
                           y3="8.70812"
                           yFract="0.9817227"
                           z3="26.52942"
                           zFract="0.9960302"/>
                     <atom elementType="Cu"
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                           xFract="0.02423868"
                           y3="1.9225"
                           yFract="0.21673586"
                           z3="26.47624"
                           zFract="0.99403359"/>
                     <atom elementType="Cu"
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                           xFract="0.07724753"
                           y3="2.98246"
                           yFract="0.33623201"
                           z3="15.19851"
                           zFract="0.57061839"/>
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                           xFract="0.05787501"
                           y3="0.91663"
                           yFract="0.10333763"
                           z3="14.9312"
                           zFract="0.56058241"/>
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                           xFract="0.05404414"
                           y3="4.14768"
                           yFract="0.4675948"
                           z3="0.08499"
                           zFract="0.0031909"/>
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                           xFract="0.31352677"
                           y3="5.18162"
                           yFract="0.58415754"
                           z3="14.50714"
                           zFract="0.54466135"/>
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                           xFract="0.32212645"
                           y3="7.40602"
                           yFract="0.83492854"
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                           zFract="0.54824796"/>
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                           xFract="0.2402251"
                           y3="6.52978"
                           yFract="0.73614434"
                           z3="12.29559"
                           zFract="0.46163011"/>
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                           xFract="0.24379178"
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                           yFract="0.4842967"
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                           zFract="0.47081721"/>
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                           xFract="0.99882268"
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                           yFract="0.73394034"
                           z3="12.48386"
                           zFract="0.46869859"/>
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                           xFract="0.000341"
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                           yFract="0.48710046"
                           z3="12.74123"
                           zFract="0.47836138"/>
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                           xFract="0.41353322"
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                           yFract="0.91328039"
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                           zFract="0.39176868"/>
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                           xFract="0.41381746"
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                           z3="10.3205"
                           zFract="0.38747661"/>
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                           xFract="0.15598294"
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                           yFract="0.92135119"
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                           xFract="0.17447325"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.92201183"
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                           zFract="0.15888512"/>
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                           xFract="0.18324019"
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                           xFract="0.10363409"
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                           xFract="0.12076645"
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                           xFract="0.3533895"
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                           xFract="0.36119839"
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                           xFract="0.27623958"
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                           xFract="0.02780183"
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                           xFract="0.0686204"
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                           xFract="0.080876"
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                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.46445"
                           xFract="0.42051243"
                           y3="3.73666"
                           yFract="0.42125785"
                           z3="4.03366"
                           zFract="0.1514412"/>
                     <atom elementType="Cu"
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                           xFract="0.41922653"
                           y3="1.49492"
                           yFract="0.168532"
                           z3="4.17468"
                           zFract="0.15673571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88399"
                           xFract="0.16737578"
                           y3="3.75794"
                           yFract="0.42365689"
                           z3="4.22853"
                           zFract="0.15875747"/>
                     <atom elementType="Cu"
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                           x3="2.59294"
                           xFract="0.17107837"
                           y3="1.45609"
                           yFract="0.16415444"
                           z3="4.19213"
                           zFract="0.15739086"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.09057264"
                           y3="0.79692"
                           yFract="0.08984195"
                           z3="2.10067"
                           zFract="0.07886832"/>
                     <atom elementType="Cu"
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                           x3="2.57464"
                           xFract="0.08757072"
                           y3="2.90586"
                           yFract="0.3275964"
                           z3="2.12569"
                           zFract="0.07980768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9937"
                           xFract="0.34539925"
                           y3="0.78974"
                           yFract="0.0890325"
                           z3="2.13783"
                           zFract="0.08026347"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.3326274"
                           y3="3.01249"
                           yFract="0.33961748"
                           z3="1.94947"
                           zFract="0.07319161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98293"
                           xFract="0.2731603"
                           y3="2.05264"
                           yFract="0.23140739"
                           z3="26.53466"
                           zFract="0.99622694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.72214"
                           xFract="0.26247298"
                           y3="8.71874"
                           yFract="0.98291996"
                           z3="26.52351"
                           zFract="0.99580832"/>
                     <atom elementType="Cu"
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                           xFract="0.02476916"
                           y3="1.92433"
                           yFract="0.21694217"
                           z3="26.46839"
                           zFract="0.99373887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50422"
                           xFract="0.07599319"
                           y3="2.98928"
                           yFract="0.33700087"
                           z3="15.19186"
                           zFract="0.57036872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12268"
                           xFract="0.05741492"
                           y3="0.92597"
                           yFract="0.10439059"
                           z3="14.93004"
                           zFract="0.56053886"/>
                     <atom elementType="Cu"
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                           x3="2.94844"
                           xFract="0.05389975"
                           y3="4.15064"
                           yFract="0.4679285"
                           z3="0.08458"
                           zFract="0.0031755"/>
                     <atom elementType="Cu"
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                           xFract="0.31315297"
                           y3="5.18283"
                           yFract="0.58429395"
                           z3="14.50392"
                           zFract="0.54454045"/>
                     <atom elementType="Cu"
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                           xFract="0.32195885"
                           y3="7.4127"
                           yFract="0.83568162"
                           z3="14.59279"
                           zFract="0.54787702"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.23957434"
                           y3="6.52901"
                           yFract="0.73605753"
                           z3="12.28902"
                           zFract="0.46138344"/>
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                           xFract="0.24332188"
                           y3="4.29296"
                           yFract="0.48397315"
                           z3="12.53786"
                           zFract="0.47072598"/>
                     <atom elementType="Cu"
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                           xFract="0.99952281"
                           y3="6.50763"
                           yFract="0.73364723"
                           z3="12.47238"
                           zFract="0.46826758"/>
                     <atom elementType="Cu"
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                           xFract="0.99994334"
                           y3="4.32532"
                           yFract="0.4876213"
                           z3="12.7403"
                           zFract="0.47832646"/>
                     <atom elementType="Cu"
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                           xFract="0.41375958"
                           y3="8.09742"
                           yFract="0.91287454"
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                           zFract="0.39138873"/>
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                           xFract="0.41362695"
                           y3="5.83936"
                           yFract="0.65830883"
                           z3="10.31438"
                           zFract="0.38724684"/>
                     <atom elementType="Cu"
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                           xFract="0.15625956"
                           y3="8.16481"
                           yFract="0.92047185"
                           z3="10.41512"
                           zFract="0.39102906"/>
                     <atom elementType="Cu"
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                           xFract="0.17442766"
                           y3="5.75517"
                           yFract="0.64881754"
                           z3="10.40232"
                           zFract="0.39054849"/>
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           zFract="0.23548614"/>
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                           y3="8.18522"
                           yFract="0.9227728"
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                           zFract="0.15907284"/>
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                           yFract="0.66411363"
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                           xFract="0.18342688"
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                           zFract="0.15657276"/>
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                           xFract="0.18613366"
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                           xFract="0.10317565"
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                           zFract="0.0785766"/>
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                           xFract="0.11990064"
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                           xFract="0.35287273"
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                           xFract="0.36118839"
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                           xFract="0.02797418"
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                           xFract="0.66949735"
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
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                     <bond atomRefs2="a120 a122" order="S"/>
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                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.29034"
                           xFract="0.02673927"
                           y3="8.68877"
                           yFract="0.97954125"
                           z3="26.62499"
                           zFract="0.99961832"/>
                     <atom elementType="Cu"
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                           x3="3.83029"
                           xFract="0.3323289"
                           y3="0.73858"
                           yFract="0.0832649"
                           z3="14.89588"
                           zFract="0.55925634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97313"
                           xFract="0.31793622"
                           y3="2.97337"
                           yFract="0.33520723"
                           z3="14.85488"
                           zFract="0.55771702"/>
                     <atom elementType="Cu"
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                           x3="3.69848"
                           xFract="0.23664542"
                           y3="2.20775"
                           yFract="0.24889394"
                           z3="12.90779"
                           zFract="0.48461477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.60797"
                           xFract="0.2444313"
                           y3="8.84106"
                           yFract="0.99670988"
                           z3="12.55827"
                           zFract="0.47149226"/>
                     <atom elementType="Cu"
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                           x3="1.21631"
                           xFract="0.0001139"
                           y3="2.10469"
                           yFract="0.23727532"
                           z3="12.76515"
                           zFract="0.47925944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.0737"
                           xFract="0.0018853"
                           y3="8.75446"
                           yFract="0.98694691"
                           z3="12.43973"
                           zFract="0.46704175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28062"
                           xFract="0.40705435"
                           y3="3.65701"
                           yFract="0.41227839"
                           z3="10.44575"
                           zFract="0.39217904"/>
                     <atom elementType="Cu"
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                           x3="5.08651"
                           xFract="0.41841598"
                           y3="1.38719"
                           yFract="0.1563869"
                           z3="10.33834"
                           zFract="0.3881464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.6972"
                           xFract="0.15718723"
                           y3="3.61516"
                           yFract="0.40756037"
                           z3="10.47399"
                           zFract="0.39323929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54738"
                           xFract="0.16243192"
                           y3="1.53057"
                           yFract="0.17255106"
                           z3="10.67601"
                           zFract="0.40082401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46704"
                           xFract="0.42047951"
                           y3="3.74173"
                           yFract="0.42182943"
                           z3="4.03318"
                           zFract="0.15142318"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15484"
                           xFract="0.41896168"
                           y3="1.49586"
                           yFract="0.16863797"
                           z3="4.1748"
                           zFract="0.15674021"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87692"
                           xFract="0.16629939"
                           y3="3.76479"
                           yFract="0.42442913"
                           z3="4.2266"
                           zFract="0.15868501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59658"
                           xFract="0.17139824"
                           y3="1.45672"
                           yFract="0.16422547"
                           z3="4.20348"
                           zFract="0.15781698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39146"
                           xFract="0.09083061"
                           y3="0.7987"
                           yFract="0.09004262"
                           z3="2.10052"
                           zFract="0.07886269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.58256"
                           xFract="0.0879911"
                           y3="2.91212"
                           yFract="0.32830213"
                           z3="2.12828"
                           zFract="0.07990492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99626"
                           xFract="0.3453572"
                           y3="0.79492"
                           yFract="0.08961647"
                           z3="2.13414"
                           zFract="0.08012493"/>
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                           id="a27"
                           x3="5.13818"
                           xFract="0.33163004"
                           y3="3.01631"
                           yFract="0.34004814"
                           z3="1.94778"
                           zFract="0.07312816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98659"
                           xFract="0.27412416"
                           y3="2.04188"
                           yFract="0.23019434"
                           z3="26.5443"
                           zFract="0.99658886"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71837"
                           xFract="0.26151924"
                           y3="8.72913"
                           yFract="0.98409129"
                           z3="26.51803"
                           zFract="0.99560257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37178"
                           xFract="0.02530272"
                           y3="1.92711"
                           yFract="0.21725558"
                           z3="26.46077"
                           zFract="0.99345278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.49485"
                           xFract="0.07468605"
                           y3="2.99624"
                           yFract="0.33778552"
                           z3="15.18416"
                           zFract="0.57007963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12381"
                           xFract="0.05706754"
                           y3="0.93409"
                           yFract="0.10530601"
                           z3="14.92833"
                           zFract="0.56047466"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94731"
                           xFract="0.05355381"
                           y3="4.15482"
                           yFract="0.46839974"
                           z3="0.08402"
                           zFract="0.00315448"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.1977"
                           xFract="0.31287534"
                           y3="5.18417"
                           yFract="0.58444502"
                           z3="14.50058"
                           zFract="0.54441506"/>
                     <atom elementType="Cu"
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                           x3="7.57931"
                           xFract="0.32176567"
                           y3="7.41947"
                           yFract="0.83644485"
                           z3="14.58241"
                           zFract="0.54748731"/>
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                           xFract="0.23895881"
                           y3="6.52881"
                           yFract="0.73603498"
                           z3="12.28391"
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                           xFract="0.24280365"
                           y3="4.29067"
                           yFract="0.48371498"
                           z3="12.53552"
                           zFract="0.47063813"/>
                     <atom elementType="Cu"
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                           xFract="0.00020469"
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                           yFract="0.73335073"
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                     <atom elementType="Cu"
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                           xFract="0.99948828"
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                           yFract="0.48818386"
                           z3="12.7391"
                           zFract="0.47828141"/>
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                           xFract="0.41391037"
                           y3="8.0940"
                           yFract="0.91248898"
                           z3="10.41447"
                           zFract="0.39100465"/>
                     <atom elementType="Cu"
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                           xFract="0.41343199"
                           y3="5.83376"
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                           z3="10.30861"
                           zFract="0.38703021"/>
                     <atom elementType="Cu"
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                           xFract="0.15663331"
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                           yFract="0.91955643"
                           z3="10.41791"
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                           xFract="0.17425638"
                           y3="5.75277"
                           yFract="0.64854698"
                           z3="10.40241"
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                     <atom elementType="Cu"
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                           xFract="0.08333344"
                           y3="5.17431"
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                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           y3="8.19148"
                           yFract="0.92347853"
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                           xFract="0.43424468"
                           y3="5.90676"
                           yFract="0.66590726"
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                           xFract="0.18362477"
                           y3="8.12664"
                           yFract="0.9161687"
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                           zFract="0.15653034"/>
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                           xFract="0.18616901"
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                           xFract="0.10263791"
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                           yFract="0.58643707"
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                           xFract="0.11890343"
                           y3="7.37534"
                           yFract="0.83146979"
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                           xFract="0.35237945"
                           y3="5.09613"
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                           xFract="0.2766496"
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                           xFract="0.02816044"
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                           xFract="0.06785207"
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                           zFract="0.54502815"/>
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                           zFract="0.55539941"/>
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                           yFract="0.96859454"
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                           zFract="0.99839775"/>
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                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s5;;s8;s8s9;s4s6s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s25s26;;s1;s28;s2s3;s6s31;s25;s3;s5s34;s7s34;s3s4s8s10s34s36;s7s36s37;;s5;s8s36s40;s5s7s36s40s41;s8s10s36s37s38s41;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s33s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;s33s56s57s60;s7s34s35s38;s3s31s34s37s38s63;s29;;s66;s66;;s4s8s9s37s68;s5s40s69;s39;s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s80s81s85s86;s21s26s27s87;s20s27s58s86s88;s85s87s88s89;s86s89s90;;;s28s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92s94;s39s67;s69s98;s39s69s98s99;s39s67s68s72s74s98s100;s5s35s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s95s101s102;s69;s72s100s104;s40s69s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s53s84s86s112s113s114s117;s58s59s86s89s91s119;s52s59s118;s84s91s117s119s120;s93s116s117s118s121;s93s121s122s123;s92s97;s65s125;s35s71s98s99s100s102;s35s67s95s98s101s102s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28849"
                           xFract="0.02701523"
                           y3="8.68067"
                           yFract="0.97862808"
                           z3="26.62675"
                           zFract="0.9996844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.83645"
                           xFract="0.33278094"
                           y3="0.74123"
                           yFract="0.08356365"
                           z3="14.89263"
                           zFract="0.55913432"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97522"
                           xFract="0.31812731"
                           y3="2.9736"
                           yFract="0.33523316"
                           z3="14.84628"
                           zFract="0.55739414"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70517"
                           xFract="0.23781379"
                           y3="2.19861"
                           yFract="0.24786353"
                           z3="12.90653"
                           zFract="0.48456746"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.61225"
                           xFract="0.24512086"
                           y3="8.83624"
                           yFract="0.9961665"
                           z3="12.56368"
                           zFract="0.47169538"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.45609"
                           xFract="0.9999984"
                           y3="2.10207"
                           yFract="0.23697995"
                           z3="12.75799"
                           zFract="0.47899062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08003"
                           xFract="0.00312168"
                           y3="8.74349"
                           yFract="0.98571019"
                           z3="12.43341"
                           zFract="0.46680447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.27399"
                           xFract="0.40620525"
                           y3="3.66059"
                           yFract="0.41268199"
                           z3="10.43874"
                           zFract="0.39191586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.08046"
                           xFract="0.41763252"
                           y3="1.39061"
                           yFract="0.15677246"
                           z3="10.3422"
                           zFract="0.38829132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.69979"
                           xFract="0.15746434"
                           y3="3.61473"
                           yFract="0.4075119"
                           z3="10.47849"
                           zFract="0.39340824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54541"
                           xFract="0.16283032"
                           y3="1.52009"
                           yFract="0.17136958"
                           z3="10.68148"
                           zFract="0.40102937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46999"
                           xFract="0.4205274"
                           y3="3.74599"
                           yFract="0.42230968"
                           z3="4.03323"
                           zFract="0.15142506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15304"
                           xFract="0.41868843"
                           y3="1.49759"
                           yFract="0.16883301"
                           z3="4.17495"
                           zFract="0.15674584"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86977"
                           xFract="0.16523436"
                           y3="3.7713"
                           yFract="0.42516304"
                           z3="4.22408"
                           zFract="0.1585904"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60088"
                           xFract="0.17175211"
                           y3="1.45789"
                           yFract="0.16435737"
                           z3="4.21506"
                           zFract="0.15825175"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39538"
                           xFract="0.09115076"
                           y3="0.79981"
                           yFract="0.09016776"
                           z3="2.0998"
                           zFract="0.07883566"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59099"
                           xFract="0.08845114"
                           y3="2.91856"
                           yFract="0.32902815"
                           z3="2.13088"
                           zFract="0.08000253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99837"
                           xFract="0.34528475"
                           y3="0.79986"
                           yFract="0.09017339"
                           z3="2.12979"
                           zFract="0.07996161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1303"
                           xFract="0.33068201"
                           y3="3.01948"
                           yFract="0.34040551"
                           z3="1.94655"
                           zFract="0.07308198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99053"
                           xFract="0.27517341"
                           y3="2.03009"
                           yFract="0.22886518"
                           z3="26.55429"
                           zFract="0.99696393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71553"
                           xFract="0.26067546"
                           y3="8.73918"
                           yFract="0.98522429"
                           z3="26.51302"
                           zFract="0.99541448"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37932"
                           xFract="0.02582693"
                           y3="1.93087"
                           yFract="0.21767947"
                           z3="26.45342"
                           zFract="0.99317683"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48509"
                           xFract="0.0733335"
                           y3="3.00333"
                           yFract="0.33858482"
                           z3="15.17538"
                           zFract="0.56974999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12537"
                           xFract="0.05683372"
                           y3="0.94094"
                           yFract="0.10607825"
                           z3="14.92603"
                           zFract="0.56038831"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94485"
                           xFract="0.05301262"
                           y3="4.16016"
                           yFract="0.46900175"
                           z3="0.0833"
                           zFract="0.00312745"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.19674"
                           xFract="0.31269819"
                           y3="5.18565"
                           yFract="0.58461187"
                           z3="14.4971"
                           zFract="0.5442844"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.58098"
                           xFract="0.32154372"
                           y3="7.4263"
                           yFract="0.83721484"
                           z3="14.57159"
                           zFract="0.54708108"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.21138"
                           xFract="0.23840075"
                           y3="6.52908"
                           yFract="0.73606542"
                           z3="12.28033"
                           zFract="0.46105718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.95745"
                           xFract="0.24224899"
                           y3="4.28894"
                           yFract="0.48351995"
                           z3="12.53332"
                           zFract="0.47055553"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.76292"
                           xFract="0.00085728"
                           y3="6.50236"
                           yFract="0.73305311"
                           z3="12.44891"
                           zFract="0.46738641"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.73522"
                           xFract="0.99898593"
                           y3="4.33555"
                           yFract="0.4887746"
                           z3="12.73761"
                           zFract="0.47822547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.91144"
                           xFract="0.41398279"
                           y3="8.09081"
                           yFract="0.91212935"
                           z3="10.40418"
                           zFract="0.39061832"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.59758"
                           xFract="0.41323409"
                           y3="5.82842"
                           yFract="0.65707549"
                           z3="10.30327"
                           zFract="0.38682972"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.31366"
                           xFract="0.15711461"
                           y3="8.14829"
                           yFract="0.91860944"
                           z3="10.42053"
                           zFract="0.39123217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.10189"
                           xFract="0.17395647"
                           y3="5.75066"
                           yFract="0.6483091"
                           z3="10.4020"
                           zFract="0.39053648"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.07028"
                           xFract="0.42349262"
                           y3="8.19722"
                           yFract="0.92412564"
                           z3="4.24568"
                           zFract="0.15940136"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.85215"
                           xFract="0.43276164"
                           y3="5.92292"
                           yFract="0.66772909"
                           z3="4.17633"
                           zFract="0.15679765"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.57308"
                           xFract="0.18382406"
                           y3="8.12378"
                           yFract="0.91584627"
                           z3="4.16848"
                           zFract="0.15650293"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.29812"
                           xFract="0.18612132"
                           y3="5.87473"
                           yFract="0.66229632"
                           z3="4.2059"
                           zFract="0.15790784"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="4.04631"
                           xFract="0.10201943"
                           y3="5.19854"
                           yFract="0.58606504"
                           z3="2.10947"
                           zFract="0.07919871"/>
                     <atom elementType="Cu"
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                           x3="5.46556"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28641"
                           xFract="0.0272693"
                           y3="8.67256"
                           yFract="0.97771379"
                           z3="26.62877"
                           zFract="0.99976024"/>
                     <atom elementType="Cu"
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                           x3="3.8418"
                           xFract="0.33316292"
                           y3="0.74372"
                           yFract="0.08384437"
                           z3="14.88903"
                           zFract="0.55899916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97801"
                           xFract="0.31838843"
                           y3="2.9738"
                           yFract="0.33525571"
                           z3="14.83725"
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                     <atom elementType="Cu"
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                           x3="3.71186"
                           xFract="0.2390171"
                           y3="2.18885"
                           yFract="0.24676322"
                           z3="12.90456"
                           zFract="0.4844935"/>
                     <atom elementType="Cu"
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                           x3="7.61613"
                           xFract="0.24579505"
                           y3="8.8310"
                           yFract="0.99557576"
                           z3="12.56952"
                           zFract="0.47191464"/>
                     <atom elementType="Cu"
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                           x3="11.45281"
                           xFract="0.99981176"
                           y3="2.0997"
                           yFract="0.23671276"
                           z3="12.75042"
                           zFract="0.47870641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08609"
                           xFract="0.00429561"
                           y3="8.73316"
                           yFract="0.98454562"
                           z3="12.42761"
                           zFract="0.46658671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26743"
                           xFract="0.40539906"
                           y3="3.66353"
                           yFract="0.41301344"
                           z3="10.43094"
                           zFract="0.39162301"/>
                     <atom elementType="Cu"
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                           x3="5.07403"
                           xFract="0.41678998"
                           y3="1.39442"
                           yFract="0.15720199"
                           z3="10.34715"
                           zFract="0.38847717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.70281"
                           xFract="0.15776201"
                           y3="3.61468"
                           yFract="0.40750626"
                           z3="10.48329"
                           zFract="0.39358846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54309"
                           xFract="0.16323401"
                           y3="1.50891"
                           yFract="0.17010919"
                           z3="10.6863"
                           zFract="0.40121034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47329"
                           xFract="0.42065737"
                           y3="3.7494"
                           yFract="0.42269412"
                           z3="4.03381"
                           zFract="0.15144683"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15159"
                           xFract="0.41839917"
                           y3="1.50021"
                           yFract="0.16912838"
                           z3="4.17511"
                           zFract="0.15675185"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86262"
                           xFract="0.16419131"
                           y3="3.77742"
                           yFract="0.42585299"
                           z3="4.22102"
                           zFract="0.15847551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60579"
                           xFract="0.17213453"
                           y3="1.45961"
                           yFract="0.16455128"
                           z3="4.22678"
                           zFract="0.15869177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39951"
                           xFract="0.09152693"
                           y3="0.80029"
                           yFract="0.09022187"
                           z3="2.0985"
                           zFract="0.07878685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59985"
                           xFract="0.08894808"
                           y3="2.92509"
                           yFract="0.32976432"
                           z3="2.1335"
                           zFract="0.0801009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99998"
                           xFract="0.34517757"
                           y3="0.80455"
                           yFract="0.09070213"
                           z3="2.12483"
                           zFract="0.07977539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12265"
                           xFract="0.32979194"
                           y3="3.02202"
                           yFract="0.34069186"
                           z3="1.9458"
                           zFract="0.07305382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9947"
                           xFract="0.27629642"
                           y3="2.01739"
                           yFract="0.22743342"
                           z3="26.56457"
                           zFract="0.99734989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71365"
                           xFract="0.25995303"
                           y3="8.74874"
                           yFract="0.98630205"
                           z3="26.50854"
                           zFract="0.99524628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38724"
                           xFract="0.02633299"
                           y3="1.93561"
                           yFract="0.21821384"
                           z3="26.44639"
                           zFract="0.9929129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47502"
                           xFract="0.07194449"
                           y3="3.01053"
                           yFract="0.33939652"
                           z3="15.16551"
                           zFract="0.56937943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12736"
                           xFract="0.05671742"
                           y3="0.94645"
                           yFract="0.10669943"
                           z3="14.92313"
                           zFract="0.56027943"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94109"
                           xFract="0.05228364"
                           y3="4.16658"
                           yFract="0.46972552"
                           z3="0.08243"
                           zFract="0.00309478"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.19693"
                           xFract="0.31262486"
                           y3="5.18728"
                           yFract="0.58479563"
                           z3="14.49345"
                           zFract="0.54414736"/>
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                           xFract="0.32129443"
                           y3="7.43313"
                           yFract="0.83798483"
                           z3="14.56038"
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                           xFract="0.23791973"
                           y3="6.52975"
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                           xFract="0.00146564"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.19529"
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                           y3="7.3791"
                           yFract="0.83189368"
                           z3="2.19274"
                           zFract="0.08232503"/>
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                           y3="5.1046"
                           yFract="0.57547458"
                           z3="2.00729"
                           zFract="0.07536243"/>
                     <atom elementType="Cu"
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                           xFract="0.36111607"
                           y3="7.33265"
                           yFract="0.82665707"
                           z3="2.0991"
                           zFract="0.07880937"/>
                     <atom elementType="Cu"
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                           xFract="0.27726069"
                           y3="6.4074"
                           yFract="0.72234765"
                           z3="0.04152"
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                     <atom elementType="Cu"
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                           xFract="0.27954392"
                           y3="4.27236"
                           yFract="0.48165078"
                           z3="26.49473"
                           zFract="0.99472779"/>
                     <atom elementType="Cu"
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                           xFract="0.02857786"
                           y3="6.59134"
                           yFract="0.7430844"
                           z3="0.13589"
                           zFract="0.0051019"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.97459"
                           xFract="0.06714486"
                           y3="7.42506"
                           yFract="0.83707504"
                           z3="14.5052"
                           zFract="0.54458851"/>
                     <atom elementType="Cu"
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                           x3="3.82564"
                           xFract="0.08117831"
                           y3="5.18606"
                           yFract="0.58465809"
                           z3="14.79236"
                           zFract="0.55536975"/>
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                           x3="10.36541"
                           xFract="0.52769724"
                           y3="8.59181"
                           yFract="0.96861032"
                           z3="26.5819"
                           zFract="0.99800053"/>
                     <atom elementType="Cu"
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                           x3="8.75595"
                           xFract="0.81400354"
                           y3="0.72493"
                           yFract="0.08172605"
                           z3="14.49599"
                           zFract="0.54424273"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.09253"
                           xFract="0.81964625"
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                           y3="0.74604"
                           yFract="0.08410592"
                           z3="14.88511"
                           zFract="0.55885199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98149"
                           xFract="0.31871748"
                           y3="2.97399"
                           yFract="0.33527713"
                           z3="14.82783"
                           zFract="0.55670145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71846"
                           xFract="0.24024207"
                           y3="2.17855"
                           yFract="0.24560203"
                           z3="12.90183"
                           zFract="0.484391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.61958"
                           xFract="0.24644867"
                           y3="8.82538"
                           yFract="0.99494218"
                           z3="12.57575"
                           zFract="0.47214854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4490"
                           xFract="0.99956097"
                           y3="2.09755"
                           yFract="0.23647038"
                           z3="12.74246"
                           zFract="0.47840756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09179"
                           xFract="0.005391"
                           y3="8.7236"
                           yFract="0.98346786"
                           z3="12.42236"
                           zFract="0.46638961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26102"
                           xFract="0.4046464"
                           y3="3.66578"
                           yFract="0.41326709"
                           z3="10.42245"
                           zFract="0.39130426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.06729"
                           xFract="0.41589801"
                           y3="1.39857"
                           yFract="0.15766984"
                           z3="10.35311"
                           zFract="0.38870093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.70615"
                           xFract="0.15807401"
                           y3="3.61493"
                           yFract="0.40753444"
                           z3="10.48834"
                           zFract="0.39377806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54045"
                           xFract="0.16364141"
                           y3="1.49711"
                           yFract="0.16877889"
                           z3="10.69042"
                           zFract="0.40136502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47693"
                           xFract="0.42087071"
                           y3="3.75192"
                           yFract="0.42297821"
                           z3="4.03493"
                           zFract="0.15148888"/>
                     <atom elementType="Cu"
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                           xFract="0.41808942"
                           y3="1.5038"
                           yFract="0.1695331"
                           z3="4.17527"
                           zFract="0.15675786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85557"
                           xFract="0.1631834"
                           y3="3.78309"
                           yFract="0.42649221"
                           z3="4.21748"
                           zFract="0.1583426"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61126"
                           xFract="0.17254006"
                           y3="1.46189"
                           yFract="0.16480832"
                           z3="4.23848"
                           zFract="0.15913104"/>
                     <atom elementType="Cu"
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                           x3="1.40384"
                           xFract="0.09195588"
                           y3="0.80018"
                           yFract="0.09020947"
                           z3="2.09665"
                           zFract="0.07871739"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60905"
                           xFract="0.08947596"
                           y3="2.93166"
                           yFract="0.330505"
                           z3="2.13614"
                           zFract="0.08020002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00105"
                           xFract="0.34503627"
                           y3="0.80891"
                           yFract="0.09119366"
                           z3="2.11935"
                           zFract="0.07956965"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.3289728"
                           y3="3.02396"
                           yFract="0.34091057"
                           z3="1.94556"
                           zFract="0.07304481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99904"
                           xFract="0.2774783"
                           y3="2.00394"
                           yFract="0.22591712"
                           z3="26.57507"
                           zFract="0.9977441"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.25936303"
                           y3="8.7577"
                           yFract="0.98731217"
                           z3="26.50461"
                           zFract="0.99509873"/>
                     <atom elementType="Cu"
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                           x3="1.39546"
                           xFract="0.02681142"
                           y3="1.94136"
                           yFract="0.21886207"
                           z3="26.43973"
                           zFract="0.99266285"/>
                     <atom elementType="Cu"
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                           x3="2.46472"
                           xFract="0.07052739"
                           y3="3.01783"
                           yFract="0.3402195"
                           z3="15.15453"
                           zFract="0.56896719"/>
                     <atom elementType="Cu"
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                           xFract="0.05672187"
                           y3="0.95058"
                           yFract="0.10716503"
                           z3="14.91961"
                           zFract="0.56014727"/>
                     <atom elementType="Cu"
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                           x3="2.93608"
                           xFract="0.05137512"
                           y3="4.17402"
                           yFract="0.47056428"
                           z3="0.08139"
                           zFract="0.00305574"/>
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                           xFract="0.31265422"
                           y3="5.18908"
                           yFract="0.58499856"
                           z3="14.48962"
                           zFract="0.54400357"/>
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                           xFract="0.32101672"
                           y3="7.43991"
                           yFract="0.83874918"
                           z3="14.54885"
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                     <atom elementType="Cu"
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                           xFract="0.23753465"
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                           yFract="0.73624918"
                           z3="12.27805"
                           zFract="0.46097158"/>
                     <atom elementType="Cu"
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                           xFract="0.24106786"
                           y3="4.2871"
                           yFract="0.48331252"
                           z3="12.52948"
                           zFract="0.47041136"/>
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                           xFract="0.00201734"
                           y3="6.49723"
                           yFract="0.73247477"
                           z3="12.42539"
                           zFract="0.46650337"/>
                     <atom elementType="Cu"
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                           xFract="0.99787851"
                           y3="4.34638"
                           yFract="0.48999553"
                           z3="12.73375"
                           zFract="0.47808055"/>
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                           xFract="0.41388915"
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                           yFract="0.91148675"
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                           zFract="0.38984754"/>
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                           xFract="0.41283469"
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                           yFract="0.65597631"
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                           zFract="0.38649482"/>
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                           xFract="0.15842283"
                           y3="8.13078"
                           yFract="0.91663543"
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                           zFract="0.39139924"/>
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                           xFract="0.17298952"
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                           yFract="0.64792129"
                           z3="10.39947"
                           zFract="0.39044149"/>
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                           xFract="0.08333344"
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                           zFract="0.31398164"/>
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.00000033"
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                           xFract="0.42251494"
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                           xFract="0.18575987"
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                           zFract="0.08223229"/>
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                           xFract="0.3610548"
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                           xFract="0.27976555"
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                           xFract="0.06681369"
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                           zFract="0.54436587"/>
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                     <atomArray count="128" elementType="Cu"/>
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                           zFract="0.15676311"/>
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                           x3="3.84873"
                           xFract="0.16222473"
                           y3="3.78825"
                           yFract="0.42707393"
                           z3="4.21353"
                           zFract="0.1581943"/>
                     <atom elementType="Cu"
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                           xFract="0.17296187"
                           y3="1.46473"
                           yFract="0.16512849"
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                           zFract="0.15956542"/>
                     <atom elementType="Cu"
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                           xFract="0.09243341"
                           y3="0.79952"
                           yFract="0.09013506"
                           z3="2.09427"
                           zFract="0.07862804"/>
                     <atom elementType="Cu"
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                           xFract="0.09002855"
                           y3="2.93819"
                           yFract="0.33124117"
                           z3="2.13876"
                           zFract="0.08029838"/>
                     <atom elementType="Cu"
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                           xFract="0.3448592"
                           y3="0.8129"
                           yFract="0.09164348"
                           z3="2.11344"
                           zFract="0.07934776"/>
                     <atom elementType="Cu"
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                           xFract="0.32823208"
                           y3="3.02534"
                           yFract="0.34106615"
                           z3="1.94582"
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                     <atom elementType="Cu"
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                           xFract="0.27870458"
                           y3="1.98991"
                           yFract="0.22433543"
                           z3="26.58571"
                           zFract="0.99814358"/>
                     <atom elementType="Cu"
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                           xFract="0.25891166"
                           y3="8.76595"
                           yFract="0.98824225"
                           z3="26.50129"
                           zFract="0.99497408"/>
                     <atom elementType="Cu"
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                           x3="1.40387"
                           xFract="0.02725259"
                           y3="1.9481"
                           yFract="0.21962191"
                           z3="26.43347"
                           zFract="0.99242782"/>
                     <atom elementType="Cu"
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                           xFract="0.06909056"
                           y3="3.02522"
                           yFract="0.34105262"
                           z3="15.14241"
                           zFract="0.56851215"/>
                     <atom elementType="Cu"
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                           xFract="0.05684372"
                           y3="0.95332"
                           yFract="0.10747393"
                           z3="14.91546"
                           zFract="0.55999146"/>
                     <atom elementType="Cu"
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                           x3="2.92987"
                           xFract="0.05029646"
                           y3="4.1824"
                           yFract="0.47150901"
                           z3="0.08018"
                           zFract="0.00301031"/>
                     <atom elementType="Cu"
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                           x3="6.20079"
                           xFract="0.31278865"
                           y3="5.19106"
                           yFract="0.58522177"
                           z3="14.48561"
                           zFract="0.54385302"/>
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                           xFract="0.32071314"
                           y3="7.44656"
                           yFract="0.83949888"
                           z3="14.53711"
                           zFract="0.54578655"/>
                     <atom elementType="Cu"
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                           xFract="0.23726284"
                           y3="6.53186"
                           yFract="0.73637883"
                           z3="12.27941"
                           zFract="0.46102264"/>
                     <atom elementType="Cu"
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                           xFract="0.24046893"
                           y3="4.2869"
                           yFract="0.48328997"
                           z3="12.5279"
                           zFract="0.47035204"/>
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                           id="a38"
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                           xFract="0.00250173"
                           y3="6.49482"
                           yFract="0.73220307"
                           z3="12.4139"
                           zFract="0.46607198"/>
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                           xFract="0.99729519"
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                           yFract="0.4905998"
                           z3="12.73134"
                           zFract="0.47799006"/>
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                           xFract="0.41372643"
                           y3="8.08261"
                           yFract="0.91120491"
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                           zFract="0.38946796"/>
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                           xFract="0.41263803"
                           y3="5.81433"
                           yFract="0.65548703"
                           z3="10.29096"
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                           xFract="0.15926086"
                           y3="8.12175"
                           yFract="0.91561742"
                           z3="10.42665"
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                     <atom elementType="Cu"
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                           xFract="0.17233589"
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                           yFract="0.64776797"
                           z3="10.39733"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.92568816"
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                           xFract="0.42816766"
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                           xFract="0.18430134"
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                           yFract="0.9148136"
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                           zFract="0.15650706"/>
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                           xFract="0.18543903"
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                           yFract="0.66367846"
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                           xFract="0.09968677"
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                           xFract="0.11367361"
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                           xFract="0.08071258"
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                     <bond atomRefs2="a116 a117" order="S"/>
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                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27951"
                           xFract="0.02789718"
                           y3="8.64947"
                           yFract="0.9751107"
                           z3="0.00105"
                           zFract="0.00003942"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.85258"
                           xFract="0.33385069"
                           y3="0.75019"
                           yFract="0.08457377"
                           z3="14.87636"
                           zFract="0.55852348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99035"
                           xFract="0.31955771"
                           y3="2.97443"
                           yFract="0.33532673"
                           z3="14.80788"
                           zFract="0.55595244"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73109"
                           xFract="0.24270738"
                           y3="2.15669"
                           yFract="0.24313761"
                           z3="12.89392"
                           zFract="0.48409403"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.62524"
                           xFract="0.24768332"
                           y3="8.81328"
                           yFract="0.99357807"
                           z3="12.58903"
                           zFract="0.47264713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43992"
                           xFract="0.99888867"
                           y3="2.09375"
                           yFract="0.23604198"
                           z3="12.72542"
                           zFract="0.4777678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10181"
                           xFract="0.00728414"
                           y3="8.70737"
                           yFract="0.98163815"
                           z3="12.41372"
                           zFract="0.46606522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.24891"
                           xFract="0.40333104"
                           y3="3.66814"
                           yFract="0.41353315"
                           z3="10.40387"
                           zFract="0.39060668"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.05305"
                           xFract="0.41399477"
                           y3="1.40767"
                           yFract="0.15869575"
                           z3="10.36776"
                           zFract="0.38925096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.71345"
                           xFract="0.15873318"
                           y3="3.61588"
                           yFract="0.40764154"
                           z3="10.49907"
                           zFract="0.39418091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53433"
                           xFract="0.16446268"
                           y3="1.47194"
                           yFract="0.16594132"
                           z3="10.69633"
                           zFract="0.40158691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48515"
                           xFract="0.42154135"
                           y3="3.75426"
                           yFract="0.42324202"
                           z3="4.03876"
                           zFract="0.15163268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14925"
                           xFract="0.41738212"
                           y3="1.5142"
                           yFract="0.17070556"
                           z3="4.17551"
                           zFract="0.15676687"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84221"
                           xFract="0.16132887"
                           y3="3.79285"
                           yFract="0.42759252"
                           z3="4.20925"
                           zFract="0.15803361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62358"
                           xFract="0.17339285"
                           y3="1.4681"
                           yFract="0.16550841"
                           z3="4.26133"
                           zFract="0.15998893"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4130"
                           xFract="0.09295335"
                           y3="0.79835"
                           yFract="0.09000316"
                           z3="2.0914"
                           zFract="0.07852028"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62805"
                           xFract="0.09060157"
                           y3="2.9446"
                           yFract="0.33196381"
                           z3="2.14136"
                           zFract="0.080396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00142"
                           xFract="0.34464738"
                           y3="0.81645"
                           yFract="0.09204369"
                           z3="2.1072"
                           zFract="0.07911348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.10243"
                           xFract="0.32758106"
                           y3="3.02622"
                           yFract="0.34116536"
                           z3="1.9466"
                           zFract="0.07308386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00804"
                           xFract="0.27995954"
                           y3="1.97551"
                           yFract="0.22271202"
                           z3="26.59638"
                           zFract="0.99854417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71409"
                           xFract="0.25860764"
                           y3="8.77337"
                           yFract="0.98907875"
                           z3="26.49859"
                           zFract="0.99487271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.41239"
                           xFract="0.02764813"
                           y3="1.95584"
                           yFract="0.2204945"
                           z3="26.42768"
                           zFract="0.99221044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44374"
                           xFract="0.06764199"
                           y3="3.03268"
                           yFract="0.34189363"
                           z3="15.12917"
                           zFract="0.56801507"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13584"
                           xFract="0.05708426"
                           y3="0.95463"
                           yFract="0.10762162"
                           z3="14.91067"
                           zFract="0.55981162"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92254"
                           xFract="0.04906109"
                           y3="4.19162"
                           yFract="0.47254844"
                           z3="0.07882"
                           zFract="0.00295925"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20445"
                           xFract="0.31302423"
                           y3="5.19322"
                           yFract="0.58546528"
                           z3="14.48142"
                           zFract="0.54369571"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.58451"
                           xFract="0.3203822"
                           y3="7.45302"
                           yFract="0.84022716"
                           z3="14.52527"
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                     <atom elementType="Cu"
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                           xFract="0.23711987"
                           y3="6.53308"
                           yFract="0.73651637"
                           z3="12.28244"
                           zFract="0.4611364"/>
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                           xFract="0.23988091"
                           y3="4.28713"
                           yFract="0.4833159"
                           z3="12.52661"
                           zFract="0.47030361"/>
                     <atom elementType="Cu"
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                           xFract="0.00290584"
                           y3="6.49257"
                           yFract="0.73194942"
                           z3="12.40275"
                           zFract="0.46565336"/>
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                           x3="12.72422"
                           xFract="0.99670851"
                           y3="4.3569"
                           yFract="0.49118152"
                           z3="12.7286"
                           zFract="0.47788719"/>
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                           x3="8.90038"
                           xFract="0.41349202"
                           y3="8.08036"
                           yFract="0.91095125"
                           z3="10.36363"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.92607936"
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                           yFract="0.91448667"
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                           yFract="0.66426582"
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                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s5;;s8;s8s9;s4s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s25s26;;;s28;s3;s31;s25;s3;s5s34;s7s34;s3s4s8s10s34s36;s7s36s37;s6;s5;s8s36s40;s5s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s1s57s58s59;s28;s1s33s56s57s60;s7s34s35s36s38;s3s31s34s37s63;s29;;s6s66;s66;;s4s8s9s37s68;s5s40s69;s6s39;s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s80s81s82s85s86;s21s26s27s87;s58s86s88;s85s87s88s89;s86s89s90;;;s28s61s92;s3s34s66s67s68s70;s2s3s66s70;s61s92s94;s39s67;s69s98;s39s69s98s99;s6s39s67s68s72s74s98s100;s5s35s36s40s41s71s100;s8s36s37s41s68s70s74s95s101s102;s69;s72s100s104;s40s69s100s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116;s52s53s84s86s112s113s114s117s118;s58s59s86s89s91s119;s52s59s118;s84s91s117s119s120;s93s116s117s118s121s122;s93s121s122s123;s97;s65s125;s35s71s98s99s100s102;s34s35s67s95s98s101s102s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27724"
                           xFract="0.02806337"
                           y3="8.64259"
                           yFract="0.97433508"
                           z3="0.00391"
                           zFract="0.0001468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.85432"
                           xFract="0.33391798"
                           y3="0.75201"
                           yFract="0.08477895"
                           z3="14.87158"
                           zFract="0.55834401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99566"
                           xFract="0.32006035"
                           y3="2.97471"
                           yFract="0.3353583"
                           z3="14.7974"
                           zFract="0.55555897"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73696"
                           xFract="0.24392139"
                           y3="2.14532"
                           yFract="0.2418558"
                           z3="12.88866"
                           zFract="0.48389654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.62744"
                           xFract="0.24825493"
                           y3="8.80695"
                           yFract="0.99286444"
                           z3="12.59588"
                           zFract="0.4729043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43475"
                           xFract="0.99848199"
                           y3="2.09201"
                           yFract="0.23584582"
                           z3="12.71642"
                           zFract="0.4774299"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1060"
                           xFract="0.0080551"
                           y3="8.70095"
                           yFract="0.98091438"
                           z3="12.41038"
                           zFract="0.46593983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.24339"
                           xFract="0.4027876"
                           y3="3.66822"
                           yFract="0.41354217"
                           z3="10.39407"
                           zFract="0.39023875"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.04566"
                           xFract="0.41299988"
                           y3="1.41252"
                           yFract="0.15924252"
                           z3="10.37625"
                           zFract="0.38956971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.71721"
                           xFract="0.15907435"
                           y3="3.61634"
                           yFract="0.4076934"
                           z3="10.50465"
                           zFract="0.3943904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53092"
                           xFract="0.16487269"
                           y3="1.45876"
                           yFract="0.16445545"
                           z3="10.69803"
                           zFract="0.40165073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48968"
                           xFract="0.4219932"
                           y3="3.75409"
                           yFract="0.42322285"
                           z3="4.04146"
                           zFract="0.15173405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14906"
                           xFract="0.41697519"
                           y3="1.52109"
                           yFract="0.17148232"
                           z3="4.17554"
                           zFract="0.15676799"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83612"
                           xFract="0.16050938"
                           y3="3.79684"
                           yFract="0.42804233"
                           z3="4.20474"
                           zFract="0.15786429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63027"
                           xFract="0.17382674"
                           y3="1.47199"
                           yFract="0.16594695"
                           z3="4.27218"
                           zFract="0.16039628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41778"
                           xFract="0.09351248"
                           y3="0.79671"
                           yFract="0.08981827"
                           z3="2.08809"
                           zFract="0.07839601"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63763"
                           xFract="0.09118685"
                           y3="2.95081"
                           yFract="0.3326639"
                           z3="2.1439"
                           zFract="0.08049136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00068"
                           xFract="0.34440377"
                           y3="0.81949"
                           yFract="0.09238641"
                           z3="2.10075"
                           zFract="0.07887132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.09701"
                           xFract="0.32702709"
                           y3="3.02666"
                           yFract="0.34121496"
                           z3="1.9479"
                           zFract="0.07313267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01257"
                           xFract="0.2812231"
                           y3="1.96094"
                           yFract="0.22106945"
                           z3="26.60697"
                           zFract="0.99894177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71627"
                           xFract="0.25845465"
                           y3="8.77986"
                           yFract="0.98981041"
                           z3="26.49655"
                           zFract="0.99479612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42094"
                           xFract="0.02799079"
                           y3="1.96457"
                           yFract="0.22147868"
                           z3="26.4224"
                           zFract="0.99201221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.43324"
                           xFract="0.06619408"
                           y3="3.04018"
                           yFract="0.34273916"
                           z3="15.11478"
                           zFract="0.5674748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13941"
                           xFract="0.05743788"
                           y3="0.95454"
                           yFract="0.10761147"
                           z3="14.9052"
                           zFract="0.55960626"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91418"
                           xFract="0.04768177"
                           y3="4.20161"
                           yFract="0.47367467"
                           z3="0.07731"
                           zFract="0.00290255"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20922"
                           xFract="0.31335747"
                           y3="5.19557"
                           yFract="0.58573022"
                           z3="14.47706"
                           zFract="0.54353201"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.58446"
                           xFract="0.32003009"
                           y3="7.45918"
                           yFract="0.84092161"
                           z3="14.51347"
                           zFract="0.544899"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.20124"
                           xFract="0.23711821"
                           y3="6.53427"
                           yFract="0.73665053"
                           z3="12.28711"
                           zFract="0.46131173"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.92674"
                           xFract="0.23931833"
                           y3="4.28774"
                           yFract="0.48338467"
                           z3="12.52562"
                           zFract="0.47026644"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.78031"
                           xFract="0.00322251"
                           y3="6.49052"
                           yFract="0.73171831"
                           z3="12.39207"
                           zFract="0.46525239"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.72108"
                           xFract="0.99612855"
                           y3="4.36175"
                           yFract="0.49172829"
                           z3="12.72551"
                           zFract="0.47777118"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.89614"
                           xFract="0.41319249"
                           y3="8.07833"
                           yFract="0.9107224"
                           z3="10.35401"
                           zFract="0.38873472"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.5751"
                           xFract="0.41225179"
                           y3="5.80691"
                           yFract="0.65465053"
                           z3="10.28688"
                           zFract="0.38621437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.33068"
                           xFract="0.16131007"
                           y3="8.10334"
                           yFract="0.91354194"
                           z3="10.42862"
                           zFract="0.39153591"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.06504"
                           xFract="0.17074765"
                           y3="5.74376"
                           yFract="0.64753122"
                           z3="10.39137"
                           zFract="0.39013738"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.05793"
                           xFract="0.4211454"
                           y3="8.21747"
                           yFract="0.92640855"
                           z3="4.25823"
                           zFract="0.15987254"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.81987"
                           xFract="0.42516768"
                           y3="6.00173"
                           yFract="0.67661385"
                           z3="4.12634"
                           zFract="0.15492081"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.5703"
                           xFract="0.18437956"
                           y3="8.10911"
                           yFract="0.91419243"
                           z3="4.17044"
                           zFract="0.15657652"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.29498"
                           xFract="0.18450757"
                           y3="5.89792"
                           yFract="0.66491067"
                           z3="4.22899"
                           zFract="0.15877474"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.9946"
                           xFract="0.09776846"
                           y3="5.18439"
                           yFract="0.58446982"
                           z3="2.15991"
                           zFract="0.08109245"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.39559"
                           xFract="0.11040542"
                           y3="7.38679"
                           yFract="0.83276062"
                           z3="2.1802"
                           zFract="0.08185422"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.54338"
                           xFract="0.35002343"
                           y3="5.12388"
                           yFract="0.57764814"
                           z3="2.03416"
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               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27512"
                           xFract="0.02821038"
                           y3="8.63631"
                           yFract="0.97362709"
                           z3="0.00691"
                           zFract="0.00025943"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.85511"
                           xFract="0.33390267"
                           y3="0.75365"
                           yFract="0.08496384"
                           z3="14.86657"
                           zFract="0.55815592"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00146"
                           xFract="0.32060633"
                           y3="2.97507"
                           yFract="0.33539889"
                           z3="14.78663"
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                     <atom elementType="Cu"
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                           x3="3.74244"
                           xFract="0.24510522"
                           y3="2.13381"
                           yFract="0.2405582"
                           z3="12.88249"
                           zFract="0.4836649"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.62924"
                           xFract="0.24878917"
                           y3="8.80059"
                           yFract="0.99214744"
                           z3="12.6027"
                           zFract="0.47316036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.42925"
                           xFract="0.99803971"
                           y3="2.09033"
                           yFract="0.23565642"
                           z3="12.70715"
                           zFract="0.47708187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10955"
                           xFract="0.0086903"
                           y3="8.69583"
                           yFract="0.98033717"
                           z3="12.4077"
                           zFract="0.46583921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.23832"
                           xFract="0.40232924"
                           y3="3.66757"
                           yFract="0.41346889"
                           z3="10.38413"
                           zFract="0.38986556"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.03814"
                           xFract="0.41198553"
                           y3="1.41749"
                           yFract="0.15980282"
                           z3="10.38534"
                           zFract="0.38991099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.72092"
                           xFract="0.15941965"
                           y3="3.61664"
                           yFract="0.40772722"
                           z3="10.51031"
                           zFract="0.39460291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52731"
                           xFract="0.16527783"
                           y3="1.44532"
                           yFract="0.16294027"
                           z3="10.69885"
                           zFract="0.40168152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49446"
                           xFract="0.42251682"
                           y3="3.75308"
                           yFract="0.42310899"
                           z3="4.04468"
                           zFract="0.15185494"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14913"
                           xFract="0.41652826"
                           y3="1.52914"
                           yFract="0.17238984"
                           z3="4.17548"
                           zFract="0.15676574"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83057"
                           xFract="0.15977925"
                           y3="3.80018"
                           yFract="0.42841887"
                           z3="4.2001"
                           zFract="0.15769008"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63717"
                           xFract="0.17425351"
                           y3="1.47637"
                           yFract="0.16644074"
                           z3="4.28247"
                           zFract="0.16078261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42264"
                           xFract="0.09410422"
                           y3="0.79463"
                           yFract="0.08958378"
                           z3="2.08437"
                           zFract="0.07825635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64709"
                           xFract="0.09177619"
                           y3="2.95674"
                           yFract="0.33333243"
                           z3="2.14634"
                           zFract="0.08058297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9993"
                           xFract="0.34413093"
                           y3="0.82194"
                           yFract="0.09266261"
                           z3="2.09424"
                           zFract="0.07862691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.09246"
                           xFract="0.32657948"
                           y3="3.02672"
                           yFract="0.34122172"
                           z3="1.94971"
                           zFract="0.07320062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01706"
                           xFract="0.28247937"
                           y3="1.94643"
                           yFract="0.21943364"
                           z3="26.61735"
                           zFract="0.99933148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.71942"
                           xFract="0.25845442"
                           y3="8.78532"
                           yFract="0.99042595"
                           z3="26.4952"
                           zFract="0.99474544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42944"
                           xFract="0.02827559"
                           y3="1.97424"
                           yFract="0.22256885"
                           z3="26.41767"
                           zFract="0.99183462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42284"
                           xFract="0.06475538"
                           y3="3.04769"
                           yFract="0.34358581"
                           z3="15.09927"
                           zFract="0.56689249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1433"
                           xFract="0.05790222"
                           y3="0.95304"
                           yFract="0.10744236"
                           z3="14.89906"
                           zFract="0.55937573"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90488"
                           xFract="0.04617403"
                           y3="4.21225"
                           yFract="0.47487419"
                           z3="0.07565"
                           zFract="0.00284023"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21504"
                           xFract="0.31378252"
                           y3="5.19811"
                           yFract="0.58601657"
                           z3="14.47254"
                           zFract="0.54336231"/>
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                           xFract="0.31965588"
                           y3="7.46497"
                           yFract="0.84157436"
                           z3="14.50184"
                           zFract="0.54446236"/>
                     <atom elementType="Cu"
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                           xFract="0.23726683"
                           y3="6.53534"
                           yFract="0.73677115"
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                           xFract="0.23879475"
                           y3="4.28868"
                           yFract="0.48349064"
                           z3="12.52497"
                           zFract="0.47024203"/>
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                           xFract="0.00344309"
                           y3="6.48872"
                           yFract="0.73151538"
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                           zFract="0.46487394"/>
                     <atom elementType="Cu"
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                           xFract="0.99556698"
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                           yFract="0.49222659"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.1069"
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                           zFract="0.15662795"/>
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                     <atom elementType="Cu"
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                           yFract="0.58426351"
                           z3="2.17078"
                           zFract="0.08150055"/>
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                           xFract="0.10864314"
                           y3="7.38873"
                           yFract="0.83297933"
                           z3="2.1762"
                           zFract="0.08170405"/>
                     <atom elementType="Cu"
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                           xFract="0.34972428"
                           y3="5.12891"
                           yFract="0.5782152"
                           z3="2.04171"
                           zFract="0.0766547"/>
                     <atom elementType="Cu"
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                           xFract="0.36037539"
                           y3="7.33855"
                           yFract="0.82732221"
                           z3="2.15308"
                           zFract="0.08083602"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.27975652"
                           y3="6.39572"
                           yFract="0.72103089"
                           z3="0.05367"
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                     <atom elementType="Cu"
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                           x3="5.33926"
                           xFract="0.28105707"
                           y3="4.26178"
                           yFract="0.48045803"
                           z3="26.46594"
                           zFract="0.99364689"/>
                     <atom elementType="Cu"
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                           x3="4.10807"
                           xFract="0.02989861"
                           y3="6.58497"
                           yFract="0.74236626"
                           z3="0.13821"
                           zFract="0.00518901"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.9684"
                           xFract="0.06564708"
                           y3="7.44091"
                           yFract="0.83886192"
                           z3="14.47566"
                           zFract="0.54347945"/>
                     <atom elementType="Cu"
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                           x3="3.81648"
                           xFract="0.07925978"
                           y3="5.20423"
                           yFract="0.58670651"
                           z3="14.78154"
                           zFract="0.55496352"/>
                     <atom elementType="Cu"
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                           x3="10.38992"
                           xFract="0.52894031"
                           y3="8.61221"
                           yFract="0.97091014"
                           z3="26.55181"
                           zFract="0.99687082"/>
                     <atom elementType="Cu"
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                           x3="8.74914"
                           xFract="0.81177726"
                           y3="0.75263"
                           yFract="0.08484885"
                           z3="14.52387"
                           zFract="0.54528946"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.10119"
                           xFract="0.8180651"
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                           x3="5.27321"
                           xFract="0.028339"
                           y3="8.63072"
                           yFract="0.9729969"
                           z3="0.01002"
                           zFract="0.00037619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.85496"
                           xFract="0.33380516"
                           y3="0.75512"
                           yFract="0.08512956"
                           z3="14.86135"
                           zFract="0.55795994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0077"
                           xFract="0.32119076"
                           y3="2.97551"
                           yFract="0.33544849"
                           z3="14.7756"
                           zFract="0.55474051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74749"
                           xFract="0.24624988"
                           y3="2.12225"
                           yFract="0.23925497"
                           z3="12.8754"
                           zFract="0.48339871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63067"
                           xFract="0.24928334"
                           y3="8.7943"
                           yFract="0.99143833"
                           z3="12.60935"
                           zFract="0.47341003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.42347"
                           xFract="0.99757009"
                           y3="2.08865"
                           yFract="0.23546703"
                           z3="12.69768"
                           zFract="0.47672632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11242"
                           xFract="0.00918189"
                           y3="8.69208"
                           yFract="0.97991441"
                           z3="12.40568"
                           zFract="0.46576337"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.23381"
                           xFract="0.40196502"
                           y3="3.66622"
                           yFract="0.4133167"
                           z3="10.37424"
                           zFract="0.38949424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.03056"
                           xFract="0.41096025"
                           y3="1.42255"
                           yFract="0.16037326"
                           z3="10.39491"
                           zFract="0.39027029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.7245"
                           xFract="0.15976974"
                           y3="3.61663"
                           yFract="0.4077261"
                           z3="10.51599"
                           zFract="0.39481616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52355"
                           xFract="0.16567846"
                           y3="1.4317"
                           yFract="0.1614048"
                           z3="10.69877"
                           zFract="0.40167852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42310562"
                           y3="3.75126"
                           yFract="0.42290381"
                           z3="4.0484"
                           zFract="0.1519946"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14943"
                           xFract="0.41604009"
                           y3="1.53832"
                           yFract="0.17342476"
                           z3="4.17531"
                           zFract="0.15675936"/>
                     <atom elementType="Cu"
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                           x3="3.82567"
                           xFract="0.15915147"
                           y3="3.80283"
                           yFract="0.42871763"
                           z3="4.19546"
                           zFract="0.15751588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64419"
                           xFract="0.17466833"
                           y3="1.48117"
                           yFract="0.16698188"
                           z3="4.29204"
                           zFract="0.16114191"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.0947238"
                           y3="0.79216"
                           yFract="0.08930532"
                           z3="2.08031"
                           zFract="0.07810392"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.0923628"
                           y3="2.96232"
                           yFract="0.3339615"
                           z3="2.14864"
                           zFract="0.08066932"/>
                     <atom elementType="Cu"
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                           x3="3.99728"
                           xFract="0.34383338"
                           y3="0.82372"
                           yFract="0.09286328"
                           z3="2.08782"
                           zFract="0.07838587"/>
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                           id="a27"
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                           xFract="0.3262439"
                           y3="3.02649"
                           yFract="0.3411958"
                           z3="1.95203"
                           zFract="0.07328773"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.28370759"
                           y3="1.93221"
                           yFract="0.21783053"
                           z3="26.62737"
                           zFract="0.99970767"/>
                     <atom elementType="Cu"
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                           x3="7.72351"
                           xFract="0.25860685"
                           y3="8.7897"
                           yFract="0.99091974"
                           z3="26.49454"
                           zFract="0.99472066"/>
                     <atom elementType="Cu"
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                           xFract="0.02849737"
                           y3="1.98482"
                           yFract="0.2237616"
                           z3="26.41355"
                           zFract="0.99167994"/>
                     <atom elementType="Cu"
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                           xFract="0.06333845"
                           y3="3.05516"
                           yFract="0.34442795"
                           z3="15.08265"
                           zFract="0.5662685"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.05846846"
                           y3="0.9502"
                           yFract="0.10712219"
                           z3="14.89223"
                           zFract="0.55911931"/>
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                           id="a33"
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                           xFract="0.04455312"
                           y3="4.22346"
                           yFract="0.47613797"
                           z3="0.07387"
                           zFract="0.0027734"/>
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                           xFract="0.31429156"
                           y3="5.20084"
                           yFract="0.58632434"
                           z3="14.46789"
                           zFract="0.54318773"/>
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                           xFract="0.31926689"
                           y3="7.47026"
                           yFract="0.84217073"
                           z3="14.49057"
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                     <atom elementType="Cu"
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                           xFract="0.23757178"
                           y3="6.5362"
                           yFract="0.73686811"
                           z3="12.30107"
                           zFract="0.46183585"/>
                     <atom elementType="Cu"
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                           xFract="0.23832235"
                           y3="4.28989"
                           yFract="0.48362705"
                           z3="12.52468"
                           zFract="0.47023115"/>
                     <atom elementType="Cu"
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                           xFract="0.00356196"
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                           yFract="0.73134402"
                           z3="12.37265"
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                           xFract="0.99503528"
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                           yFract="0.49266513"
                           z3="12.71826"
                           zFract="0.47749898"/>
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                           xFract="0.41243278"
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                           z3="10.33599"
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                           xFract="0.41188264"
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                           z3="10.28692"
                           zFract="0.38621587"/>
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                           xFract="0.16383446"
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                           yFract="0.91144166"
                           z3="10.42853"
                           zFract="0.39153253"/>
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                           xFract="0.16889576"
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                           yFract="0.64738241"
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                           zFract="0.38984266"/>
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           y3="8.22176"
                           yFract="0.92689219"
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                           xFract="0.42239686"
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                           xFract="0.18412419"
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                           xFract="0.18320004"
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                           zFract="0.15906984"/>
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                           xFract="0.09563366"
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                           yFract="0.58411357"
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                           zFract="0.08190829"/>
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                           xFract="0.10681365"
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                           yFract="0.83319578"
                           z3="2.17201"
                           zFract="0.08154673"/>
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                           xFract="0.3494483"
                           y3="5.13391"
                           yFract="0.57877888"
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                           xFract="0.36005021"
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                           xFract="0.28041937"
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                           yFract="0.72101736"
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                           xFract="0.28146464"
                           y3="4.25933"
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                           xFract="0.03020612"
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                           xFract="0.06539786"
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                           yFract="0.83923733"
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                           zFract="0.54326582"/>
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                           xFract="0.07859523"
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                           xFract="0.52907942"
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                           xFract="0.81151798"
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                           xFract="0.81756942"
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                           xFract="0.72805624"
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                           xFract="0.73828715"
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                           xFract="0.4870948"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Cu"
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                           xFract="0.42375273"
                           y3="3.7487"
                           yFract="0.4226152"
                           z3="4.0526"
                           zFract="0.15215229"/>
                     <atom elementType="Cu"
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                           xFract="0.4155079"
                           y3="1.54861"
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                           zFract="0.1567481"/>
                     <atom elementType="Cu"
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                           xFract="0.15863905"
                           y3="3.80475"
                           yFract="0.42893408"
                           z3="4.19093"
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                     <atom elementType="Cu"
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                           xFract="0.17506059"
                           y3="1.48637"
                           yFract="0.16756811"
                           z3="4.30076"
                           zFract="0.1614693"/>
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                           xFract="0.09536409"
                           y3="0.78934"
                           yFract="0.0889874"
                           z3="2.07596"
                           zFract="0.0779406"/>
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                           xFract="0.09293712"
                           y3="2.96746"
                           yFract="0.33454096"
                           z3="2.15075"
                           zFract="0.08074854"/>
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                           id="a26"
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                           xFract="0.34351814"
                           y3="0.82474"
                           yFract="0.09297828"
                           z3="2.08166"
                           zFract="0.0781546"/>
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                           xFract="0.32602672"
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                           yFract="0.34114394"
                           z3="1.95483"
                           zFract="0.07339285"/>
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                           id="a28"
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                           xFract="0.28489169"
                           y3="1.91853"
                           yFract="0.2162883"
                           z3="0.00173"
                           zFract="0.00006495"/>
                     <atom elementType="Cu"
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                           xFract="0.25891016"
                           y3="8.79291"
                           yFract="0.99128162"
                           z3="26.49459"
                           zFract="0.99472253"/>
                     <atom elementType="Cu"
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                           xFract="0.02865536"
                           y3="1.99622"
                           yFract="0.22504679"
                           z3="26.41007"
                           zFract="0.99154928"/>
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                           xFract="0.06195337"
                           y3="3.06255"
                           yFract="0.34526107"
                           z3="15.06494"
                           zFract="0.56560359"/>
                     <atom elementType="Cu"
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                           x3="1.15186"
                           xFract="0.05913197"
                           y3="0.94605"
                           yFract="0.10665434"
                           z3="14.88471"
                           zFract="0.55883697"/>
                     <atom elementType="Cu"
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                           xFract="0.04283738"
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                           yFract="0.47745473"
                           z3="0.07198"
                           zFract="0.00270244"/>
                     <atom elementType="Cu"
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                           xFract="0.31487483"
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                           yFract="0.58665353"
                           z3="14.46314"
                           zFract="0.54300939"/>
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                           xFract="0.31886584"
                           y3="7.47495"
                           yFract="0.84269947"
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                           xFract="0.23803367"
                           y3="6.53677"
                           yFract="0.73693237"
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                           zFract="0.4621775"/>
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                           xFract="0.23791257"
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                           yFract="0.48379052"
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                           xFract="0.00357673"
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                           yFract="0.73121099"
                           z3="12.36419"
                           zFract="0.46420565"/>
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                           xFract="0.99454203"
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                           yFract="0.49303265"
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                           xFract="0.41199635"
                           y3="8.0735"
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                           zFract="0.38774993"/>
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                           xFract="0.41170965"
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                           xFract="0.16525413"
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                           xFract="0.16792343"
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                           yFract="0.64733731"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           yFract="0.83333332"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                     <bond atomRefs2="a118 a123" order="S"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
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                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.27028"
                           xFract="0.02855066"
                           y3="8.62189"
                           yFract="0.97200143"
                           z3="0.0164"
                           zFract="0.00061573"/>
                     <atom elementType="Cu"
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                           x3="3.85186"
                           xFract="0.33336609"
                           y3="0.75754"
                           yFract="0.08540238"
                           z3="14.85038"
                           zFract="0.55754807"/>
                     <atom elementType="Cu"
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                           x3="5.02114"
                           xFract="0.32243699"
                           y3="2.97668"
                           yFract="0.33558039"
                           z3="14.75288"
                           zFract="0.5538875"/>
                     <atom elementType="Cu"
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                           x3="3.75607"
                           xFract="0.24837051"
                           y3="2.09949"
                           yFract="0.23668909"
                           z3="12.85845"
                           zFract="0.48276233"/>
                     <atom elementType="Cu"
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                           x3="7.63251"
                           xFract="0.25012869"
                           y3="8.78249"
                           yFract="0.99010691"
                           z3="12.62148"
                           zFract="0.47386544"/>
                     <atom elementType="Cu"
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                           x3="11.41138"
                           xFract="0.99658587"
                           y3="2.08517"
                           yFract="0.2350747"
                           z3="12.6783"
                           zFract="0.47599871"/>
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                           id="a7"
                           x3="5.11594"
                           xFract="0.00970255"
                           y3="8.68894"
                           yFract="0.97956041"
                           z3="12.40345"
                           zFract="0.46567964"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22675"
                           xFract="0.40153728"
                           y3="3.66158"
                           yFract="0.4127936"
                           z3="10.35527"
                           zFract="0.38878203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.01537"
                           xFract="0.40890282"
                           y3="1.43274"
                           yFract="0.16152205"
                           z3="10.41478"
                           zFract="0.39101629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73097"
                           xFract="0.16048316"
                           y3="3.61518"
                           yFract="0.40756263"
                           z3="10.52722"
                           zFract="0.39523778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51571"
                           xFract="0.16645244"
                           y3="1.40439"
                           yFract="0.15832597"
                           z3="10.6958"
                           zFract="0.40156701"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           id="a20"
                           x3="6.50986"
                           xFract="0.42444876"
                           y3="3.74548"
                           yFract="0.42225219"
                           z3="4.05726"
                           zFract="0.15232725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15059"
                           xFract="0.41493636"
                           y3="1.55991"
                           yFract="0.17585875"
                           z3="4.17455"
                           zFract="0.15673083"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81825"
                           xFract="0.15825173"
                           y3="3.80594"
                           yFract="0.42906824"
                           z3="4.18663"
                           zFract="0.15718436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65812"
                           xFract="0.17542465"
                           y3="1.49188"
                           yFract="0.16818928"
                           z3="4.30849"
                           zFract="0.16175952"/>
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                           id="a24"
                           x3="1.43739"
                           xFract="0.09601948"
                           y3="0.7862"
                           yFract="0.08863341"
                           z3="2.07136"
                           zFract="0.07776789"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67351"
                           xFract="0.09348926"
                           y3="2.97211"
                           yFract="0.33506519"
                           z3="2.15261"
                           zFract="0.08081837"/>
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                           id="a26"
                           x3="3.9914"
                           xFract="0.34319222"
                           y3="0.82491"
                           yFract="0.09299744"
                           z3="2.07594"
                           zFract="0.07793985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08509"
                           xFract="0.32593208"
                           y3="3.02544"
                           yFract="0.34107742"
                           z3="1.95809"
                           zFract="0.07351524"/>
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                           id="a28"
                           x3="4.02968"
                           xFract="0.28601189"
                           y3="1.90562"
                           yFract="0.21483287"
                           z3="0.01059"
                           zFract="0.00039759"/>
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                           id="a29"
                           x3="7.73421"
                           xFract="0.25935727"
                           y3="8.79492"
                           yFract="0.99150822"
                           z3="26.49535"
                           zFract="0.99475107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.4540"
                           xFract="0.02874903"
                           y3="2.00838"
                           yFract="0.22641767"
                           z3="26.40728"
                           zFract="0.99144454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39316"
                           xFract="0.06061077"
                           y3="3.06981"
                           yFract="0.34607954"
                           z3="15.04619"
                           zFract="0.56489964"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15643"
                           xFract="0.05988029"
                           y3="0.94069"
                           yFract="0.10605007"
                           z3="14.87651"
                           zFract="0.55852911"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87249"
                           xFract="0.0410422"
                           y3="4.24719"
                           yFract="0.4788132"
                           z3="0.07001"
                           zFract="0.00262848"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2379"
                           xFract="0.31552061"
                           y3="5.20687"
                           yFract="0.58700414"
                           z3="14.45833"
                           zFract="0.54282881"/>
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                           x3="7.57977"
                           xFract="0.31845948"
                           y3="7.47892"
                           yFract="0.84314703"
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                           zFract="0.54326207"/>
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                           xFract="0.23864946"
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                           yFract="0.48397541"
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                           xFract="0.00348612"
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                           xFract="0.9940983"
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                           xFract="0.41154031"
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                           z3="10.32022"
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                           xFract="0.41154491"
                           y3="5.79754"
                           yFract="0.65359419"
                           z3="10.29151"
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                           xFract="0.16675844"
                           y3="8.06611"
                           yFract="0.90934476"
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                           xFract="0.16695072"
                           y3="5.74182"
                           yFract="0.64731251"
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                           zFract="0.38950175"/>
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                           xFract="0.08333344"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.41953079"
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                           yFract="0.92717741"
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                           xFract="0.42000428"
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                           z3="4.08966"
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                           xFract="0.18342515"
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                           yFract="0.91361747"
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                           yFract="0.66791172"
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                           xFract="0.09338297"
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                           xFract="0.103008"
                           y3="7.39439"
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                           y3="5.14364"
                           yFract="0.57987581"
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                           yFract="0.4795877"
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                           yFract="0.83998477"
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                           yFract="0.08661205"
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                     <bond atomRefs2="a100 a106" order="S"/>
                     <bond atomRefs2="a100 a107" order="S"/>
                     <bond atomRefs2="a100 a105" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a102 a128" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s5;;s8;s8s9;s4s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s26s27;;;s3;s31;s25s28;s3;s5s34;s5s7s34;s3s4s8s10s34s36;s7s36s37;s6;;s8s36s40;s5s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s1s57s58s59;;s1s33s56s57s60;s7s34s35s36s38;s3s31s34s37s63;s29;;s6s66;s6s66;;s4s8s9s37s68;s5s40s69;s6s39;s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s58s86s88;s85s87s88s89;s86s89s90;;;s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92s94;s39s67;s69s98;s39s69s98s99;s6s39s67s68s72s74s98s100;s5s35s40s41s71s100;s8s36s41s68s70s74s95s101s102;;s72s100s104;s40s69s71s100s105;s40s41s72s74s100s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s108s113s114;;s84s112s116;s52s112s116;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120;s93s116s117s118s121s122;s93s121s122s123;s97;s65s97s125;s35s71s98s99s102;s34s35s67s95s98s102s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26937"
                           xFract="0.02863825"
                           y3="8.61876"
                           yFract="0.97164857"
                           z3="0.01959"
                           zFract="0.00073549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84898"
                           xFract="0.33303023"
                           y3="0.75851"
                           yFract="0.08551174"
                           z3="14.84467"
                           zFract="0.5573337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02816"
                           xFract="0.32308066"
                           y3="2.97742"
                           yFract="0.33566382"
                           z3="14.74126"
                           zFract="0.55345123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75954"
                           xFract="0.24932878"
                           y3="2.0885"
                           yFract="0.23545012"
                           z3="12.84861"
                           zFract="0.48239289"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6330"
                           xFract="0.25047246"
                           y3="8.77724"
                           yFract="0.98951504"
                           z3="12.62662"
                           zFract="0.47405842"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40521"
                           xFract="0.99608832"
                           y3="2.08331"
                           yFract="0.23486501"
                           z3="12.66849"
                           zFract="0.4756304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11657"
                           xFract="0.00972686"
                           y3="8.6896"
                           yFract="0.97963482"
                           z3="12.40314"
                           zFract="0.465668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22434"
                           xFract="0.40148293"
                           y3="3.65837"
                           yFract="0.41243172"
                           z3="10.34653"
                           zFract="0.38845389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.00785"
                           xFract="0.40788396"
                           y3="1.43779"
                           yFract="0.16209137"
                           z3="10.42474"
                           zFract="0.39139023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73374"
                           xFract="0.16084886"
                           y3="3.61349"
                           yFract="0.4073721"
                           z3="10.53265"
                           zFract="0.39544165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51169"
                           xFract="0.1668198"
                           y3="1.39091"
                           yFract="0.15680628"
                           z3="10.69292"
                           zFract="0.40145888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.5152"
                           xFract="0.42518319"
                           y3="3.7417"
                           yFract="0.42182605"
                           z3="4.06233"
                           zFract="0.1525176"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1514"
                           xFract="0.41432606"
                           y3="1.57214"
                           yFract="0.17723751"
                           z3="4.17392"
                           zFract="0.15670717"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81592"
                           xFract="0.15799888"
                           y3="3.80639"
                           yFract="0.42911897"
                           z3="4.18269"
                           zFract="0.15703644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6648"
                           xFract="0.17575159"
                           y3="1.49765"
                           yFract="0.16883977"
                           z3="4.31513"
                           zFract="0.16200881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44223"
                           xFract="0.0966848"
                           y3="0.78278"
                           yFract="0.08824785"
                           z3="2.06659"
                           zFract="0.07758881"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.68122"
                           xFract="0.0940109"
                           y3="2.97621"
                           yFract="0.33552741"
                           z3="2.15418"
                           zFract="0.08087732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9876"
                           xFract="0.34286237"
                           y3="0.82418"
                           yFract="0.09291514"
                           z3="2.07083"
                           zFract="0.077748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08501"
                           xFract="0.32596147"
                           y3="3.02478"
                           yFract="0.34100302"
                           z3="1.96178"
                           zFract="0.07365378"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03345"
                           xFract="0.28705131"
                           y3="1.89371"
                           yFract="0.21349018"
                           z3="0.01863"
                           zFract="0.00069945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.74066"
                           xFract="0.25994247"
                           y3="8.79571"
                           yFract="0.99159729"
                           z3="26.49681"
                           zFract="0.99480588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46173"
                           xFract="0.02878166"
                           y3="2.02119"
                           yFract="0.22786182"
                           z3="26.4052"
                           zFract="0.99136644"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38405"
                           xFract="0.05932338"
                           y3="3.07687"
                           yFract="0.34687546"
                           z3="15.02646"
                           zFract="0.56415889"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16114"
                           xFract="0.06070653"
                           y3="0.93419"
                           yFract="0.10531728"
                           z3="14.86763"
                           zFract="0.55819571"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8606"
                           xFract="0.03918689"
                           y3="4.25951"
                           yFract="0.48020212"
                           z3="0.06796"
                           zFract="0.00255151"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24694"
                           xFract="0.31621889"
                           y3="5.21014"
                           yFract="0.58737279"
                           z3="14.45352"
                           zFract="0.54264822"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.57743"
                           xFract="0.31805403"
                           y3="7.48206"
                           yFract="0.84350102"
                           z3="14.46083"
                           zFract="0.54292267"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.22624"
                           xFract="0.23941246"
                           y3="6.53687"
                           yFract="0.73694364"
                           z3="12.33188"
                           zFract="0.46299259"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.91032"
                           xFract="0.23732006"
                           y3="4.29475"
                           yFract="0.48417495"
                           z3="12.5262"
                           zFract="0.47028821"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.77776"
                           xFract="0.00329372"
                           y3="6.48484"
                           yFract="0.73107796"
                           z3="12.35042"
                           zFract="0.46368867"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.70545"
                           xFract="0.99371137"
                           y3="4.37756"
                           yFract="0.49351066"
                           z3="12.70473"
                           zFract="0.47699101"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.8703"
                           xFract="0.41107946"
                           y3="8.07106"
                           yFract="0.9099028"
                           z3="10.3134"
                           zFract="0.38721004"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.56019"
                           xFract="0.4113919"
                           y3="5.79634"
                           yFract="0.6534589"
                           z3="10.29556"
                           zFract="0.38654025"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.37577"
                           xFract="0.16833007"
                           y3="8.0569"
                           yFract="0.90830646"
                           z3="10.42464"
                           zFract="0.39138648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.01529"
                           xFract="0.16600203"
                           y3="5.74178"
                           yFract="0.647308"
                           z3="10.36969"
                           zFract="0.38932342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.04201"
                           xFract="0.41916494"
                           y3="8.22503"
                           yFract="0.92726084"
                           z3="4.25522"
                           zFract="0.15975953"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.78985"
                           xFract="0.41898599"
                           y3="6.0594"
                           yFract="0.68311536"
                           z3="4.08253"
                           zFract="0.15327599"/>
                     <atom elementType="Cu"
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                           x3="6.55239"
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               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.26886"
                           xFract="0.02871529"
                           y3="8.61651"
                           yFract="0.97139491"
                           z3="0.02273"
                           zFract="0.00085338"/>
                     <atom elementType="Cu"
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                           x3="3.84527"
                           xFract="0.33262179"
                           y3="0.75933"
                           yFract="0.08560418"
                           z3="14.83887"
                           zFract="0.55711594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.03524"
                           xFract="0.32372455"
                           y3="2.97826"
                           yFract="0.33575852"
                           z3="14.72951"
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                     <atom elementType="Cu"
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                           x3="3.76246"
                           xFract="0.25021081"
                           y3="2.07791"
                           yFract="0.23425624"
                           z3="12.83791"
                           zFract="0.48199117"/>
                     <atom elementType="Cu"
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                           x3="7.63326"
                           xFract="0.2507594"
                           y3="8.7726"
                           yFract="0.98899195"
                           z3="12.63093"
                           zFract="0.47422023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39905"
                           xFract="0.99559739"
                           y3="2.08135"
                           yFract="0.23464405"
                           z3="12.65868"
                           zFract="0.47526209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11643"
                           xFract="0.00959425"
                           y3="8.69171"
                           yFract="0.97987269"
                           z3="12.4033"
                           zFract="0.46567401"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22275"
                           xFract="0.40153625"
                           y3="3.65467"
                           yFract="0.41201459"
                           z3="10.33852"
                           zFract="0.38815316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.00045"
                           xFract="0.40688077"
                           y3="1.44277"
                           yFract="0.1626528"
                           z3="10.43446"
                           zFract="0.39175517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73616"
                           xFract="0.16122493"
                           y3="3.61101"
                           yFract="0.40709252"
                           z3="10.53789"
                           zFract="0.39563838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50766"
                           xFract="0.16717153"
                           y3="1.37769"
                           yFract="0.15531591"
                           z3="10.6891"
                           zFract="0.40131546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52054"
                           xFract="0.42594468"
                           y3="3.73744"
                           yFract="0.42134579"
                           z3="4.06779"
                           zFract="0.15272259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15233"
                           xFract="0.41368238"
                           y3="1.58517"
                           yFract="0.17870647"
                           z3="4.17311"
                           zFract="0.15667676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8146"
                           xFract="0.15788635"
                           y3="3.8061"
                           yFract="0.42908627"
                           z3="4.17922"
                           zFract="0.15690616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67114"
                           xFract="0.17603632"
                           y3="1.50358"
                           yFract="0.1695083"
                           z3="4.32056"
                           zFract="0.16221268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44696"
                           xFract="0.09735291"
                           y3="0.77912"
                           yFract="0.08783524"
                           z3="2.06169"
                           zFract="0.07740484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.6882"
                           xFract="0.09449565"
                           y3="2.9797"
                           yFract="0.33592086"
                           z3="2.15539"
                           zFract="0.08092275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98327"
                           xFract="0.34253544"
                           y3="0.82248"
                           yFract="0.09272349"
                           z3="2.06648"
                           zFract="0.07758468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08622"
                           xFract="0.32611568"
                           y3="3.02414"
                           yFract="0.34093086"
                           z3="1.96585"
                           zFract="0.07380659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03693"
                           xFract="0.28799252"
                           y3="1.88304"
                           yFract="0.21228728"
                           z3="0.02574"
                           zFract="0.00096639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.74771"
                           xFract="0.26065615"
                           y3="8.79526"
                           yFract="0.99154655"
                           z3="26.49896"
                           zFract="0.9948866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46916"
                           xFract="0.02875342"
                           y3="2.03456"
                           yFract="0.22936911"
                           z3="26.40388"
                           zFract="0.99131688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37546"
                           xFract="0.05810028"
                           y3="3.08369"
                           yFract="0.34764432"
                           z3="15.00579"
                           zFract="0.56338284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16592"
                           xFract="0.06159879"
                           y3="0.92664"
                           yFract="0.10446612"
                           z3="14.8581"
                           zFract="0.55783792"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84838"
                           xFract="0.03729091"
                           y3="4.27198"
                           yFract="0.48160794"
                           z3="0.06588"
                           zFract="0.00247342"/>
                     <atom elementType="Cu"
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                           xFract="0.31695388"
                           y3="5.21359"
                           yFract="0.58776173"
                           z3="14.44875"
                           zFract="0.54246913"/>
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                           xFract="0.31765567"
                           y3="7.48426"
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                           z3="14.45292"
                           zFract="0.54262569"/>
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                           xFract="0.2403121"
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                           zFract="0.4703374"/>
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                           y3="6.48494"
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                     <atom elementType="Cu"
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                           y3="7.39788"
                           yFract="0.83401087"
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                     <atom elementType="Cu"
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                           y3="5.15275"
                           yFract="0.58090284"
                           z3="2.08164"
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                     <atom elementType="Cu"
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                           y3="7.35865"
                           yFract="0.82958822"
                           z3="2.17953"
                           zFract="0.08182907"/>
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                           y3="6.40222"
                           yFract="0.72176368"
                           z3="0.05534"
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                     <atom elementType="Cu"
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                           xFract="0.28328377"
                           y3="4.24831"
                           yFract="0.47893947"
                           z3="26.44212"
                           zFract="0.99275258"/>
                     <atom elementType="Cu"
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                           x3="4.10491"
                           xFract="0.03152183"
                           y3="6.5507"
                           yFract="0.73850279"
                           z3="0.13834"
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                     <atom elementType="Cu"
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                           x3="4.96709"
                           xFract="0.06459812"
                           y3="7.45725"
                           yFract="0.84070403"
                           z3="14.44932"
                           zFract="0.54249053"/>
                     <atom elementType="Cu"
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                           x3="3.78767"
                           xFract="0.07529031"
                           y3="5.22475"
                           yFract="0.58901987"
                           z3="14.75699"
                           zFract="0.55404181"/>
                     <atom elementType="Cu"
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                           xFract="0.52941089"
                           y3="8.64841"
                           yFract="0.9749912"
                           z3="26.52089"
                           zFract="0.99570995"/>
                     <atom elementType="Cu"
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                           x3="8.75762"
                           xFract="0.81116667"
                           y3="0.77815"
                           yFract="0.08772588"
                           z3="14.55441"
                           zFract="0.54643607"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.10139"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.26879"
                           xFract="0.02878624"
                           y3="8.61513"
                           yFract="0.97123933"
                           z3="0.02579"
                           zFract="0.00096827"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.8408"
                           xFract="0.33214704"
                           y3="0.76001"
                           yFract="0.08568084"
                           z3="14.83298"
                           zFract="0.5568948"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.04226"
                           xFract="0.32435694"
                           y3="2.9792"
                           yFract="0.33586449"
                           z3="14.71768"
                           zFract="0.55256594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76481"
                           xFract="0.25100844"
                           y3="2.06783"
                           yFract="0.23311985"
                           z3="12.82639"
                           zFract="0.48155866"/>
                     <atom elementType="Cu"
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                           x3="7.63334"
                           xFract="0.25098817"
                           y3="8.76868"
                           yFract="0.98855002"
                           z3="12.63424"
                           zFract="0.47434451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39298"
                           xFract="0.99512144"
                           y3="2.07928"
                           yFract="0.23441068"
                           z3="12.64892"
                           zFract="0.47489566"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11555"
                           xFract="0.00930936"
                           y3="8.69524"
                           yFract="0.98027065"
                           z3="12.40384"
                           zFract="0.46569429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22203"
                           xFract="0.40169988"
                           y3="3.65052"
                           yFract="0.41154673"
                           z3="10.33138"
                           zFract="0.38788509"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.9932"
                           xFract="0.40589785"
                           y3="1.44765"
                           yFract="0.16320295"
                           z3="10.44378"
                           zFract="0.39210508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73819"
                           xFract="0.16161252"
                           y3="3.60765"
                           yFract="0.40671372"
                           z3="10.5429"
                           zFract="0.39582648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50365"
                           xFract="0.16750492"
                           y3="1.36483"
                           yFract="0.15386611"
                           z3="10.68439"
                           zFract="0.40113863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52585"
                           xFract="0.42672184"
                           y3="3.73285"
                           yFract="0.42082833"
                           z3="4.07358"
                           zFract="0.15293997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15336"
                           xFract="0.41301238"
                           y3="1.59884"
                           yFract="0.18024758"
                           z3="4.1721"
                           zFract="0.15663884"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81434"
                           xFract="0.15791734"
                           y3="3.8051"
                           yFract="0.42897354"
                           z3="4.17633"
                           zFract="0.15679765"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67704"
                           xFract="0.17627245"
                           y3="1.50961"
                           yFract="0.1701881"
                           z3="4.3247"
                           zFract="0.16236811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45154"
                           xFract="0.09801765"
                           y3="0.77526"
                           yFract="0.08740007"
                           z3="2.05672"
                           zFract="0.07721824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69436"
                           xFract="0.09493642"
                           y3="2.98255"
                           yFract="0.33624216"
                           z3="2.1562"
                           zFract="0.08095316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97848"
                           xFract="0.34221998"
                           y3="0.81978"
                           yFract="0.0924191"
                           z3="2.06305"
                           zFract="0.0774559"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08873"
                           xFract="0.32639287"
                           y3="3.02357"
                           yFract="0.3408666"
                           z3="1.97026"
                           zFract="0.07397216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04006"
                           xFract="0.28881839"
                           y3="1.87381"
                           yFract="0.21124672"
                           z3="0.03177"
                           zFract="0.00119278"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.75526"
                           xFract="0.26148797"
                           y3="8.79358"
                           yFract="0.99135716"
                           z3="26.50177"
                           zFract="0.9949921"/>
                     <atom elementType="Cu"
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                           x3="1.47628"
                           xFract="0.02867069"
                           y3="2.04836"
                           yFract="0.23092487"
                           z3="26.40333"
                           zFract="0.99129624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36744"
                           xFract="0.05695031"
                           y3="3.0902"
                           yFract="0.34837824"
                           z3="14.98426"
                           zFract="0.56257451"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17074"
                           xFract="0.06254739"
                           y3="0.91816"
                           yFract="0.10351012"
                           z3="14.84793"
                           zFract="0.55745609"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83594"
                           xFract="0.0353695"
                           y3="4.28452"
                           yFract="0.48302166"
                           z3="0.06378"
                           zFract="0.00239458"/>
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                           x3="6.26631"
                           xFract="0.3177132"
                           y3="5.21718"
                           yFract="0.58816645"
                           z3="14.44411"
                           zFract="0.54229493"/>
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                           id="a35"
                           x3="7.57136"
                           xFract="0.31727031"
                           y3="7.48545"
                           yFract="0.8438832"
                           z3="14.44632"
                           zFract="0.5423779"/>
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                           x3="6.2451"
                           xFract="0.2413316"
                           y3="6.53549"
                           yFract="0.73678806"
                           z3="12.35715"
                           zFract="0.46394134"/>
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                           id="a37"
                           x3="4.91008"
                           xFract="0.23708017"
                           y3="4.29859"
                           yFract="0.48460786"
                           z3="12.52922"
                           zFract="0.4704016"/>
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                           id="a38"
                           x3="3.77127"
                           xFract="0.00262007"
                           y3="6.48555"
                           yFract="0.73115801"
                           z3="12.34158"
                           zFract="0.46335677"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.69999"
                           xFract="0.99313602"
                           y3="4.37831"
                           yFract="0.49359521"
                           z3="12.69405"
                           zFract="0.47659004"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.86019"
                           xFract="0.41020964"
                           y3="8.06898"
                           yFract="0.90966831"
                           z3="10.3023"
                           zFract="0.3867933"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.55684"
                           xFract="0.41113135"
                           y3="5.79516"
                           yFract="0.65332587"
                           z3="10.30712"
                           zFract="0.38697427"/>
                     <atom elementType="Cu"
                           id="a42"
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                           xFract="0.17158905"
                           y3="8.0388"
                           yFract="0.90626593"
                           z3="10.42009"
                           zFract="0.39121565"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.99786"
                           xFract="0.16427493"
                           y3="5.74223"
                           yFract="0.64735873"
                           z3="10.3604"
                           zFract="0.38897463"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.03536"
                           xFract="0.41847059"
                           y3="8.22583"
                           yFract="0.92735103"
                           z3="4.24985"
                           zFract="0.15955792"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.78014"
                           xFract="0.41736099"
                           y3="6.07141"
                           yFract="0.68446932"
                           z3="4.0719"
                           zFract="0.1528769"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.5394"
                           xFract="0.18138019"
                           y3="8.1088"
                           yFract="0.91415748"
                           z3="4.18413"
                           zFract="0.1570905"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.26176"
                           xFract="0.17853881"
                           y3="5.94627"
                           yFract="0.67036148"
                           z3="4.25025"
                           zFract="0.15957293"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.91522"
                           xFract="0.09007869"
                           y3="5.18332"
                           yFract="0.58434919"
                           z3="2.23054"
                           zFract="0.08374421"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.26731"
                           xFract="0.09716579"
                           y3="7.39948"
                           yFract="0.83419125"
                           z3="2.15135"
                           zFract="0.08077107"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.54456"
                           xFract="0.34827229"
                           y3="5.15699"
                           yFract="0.58138084"
                           z3="2.08954"
                           zFract="0.07845045"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.90932"
                           xFract="0.3570417"
                           y3="7.36525"
                           yFract="0.83033228"
                           z3="2.17985"
                           zFract="0.08184108"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.61074"
                           xFract="0.28435844"
                           y3="6.40548"
                           yFract="0.7221312"
                           z3="0.05469"
                           zFract="0.0020533"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.35741"
                           xFract="0.28375861"
                           y3="4.24529"
                           yFract="0.478599"
                           z3="26.43869"
                           zFract="0.9926238"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.10252"
                           xFract="0.03185894"
                           y3="6.54058"
                           yFract="0.73736189"
                           z3="0.13803"
                           zFract="0.00518225"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.96734"
                           xFract="0.06445286"
                           y3="7.46026"
                           yFract="0.84104337"
                           z3="14.4449"
                           zFract="0.54232459"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.78049"
                           xFract="0.07436271"
                           y3="5.22877"
                           yFract="0.58947307"
                           z3="14.75044"
                           zFract="0.55379589"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.42032"
                           xFract="0.52947041"
                           y3="8.65546"
                           yFract="0.975786"
                           z3="26.51528"
                           zFract="0.99549933"/>
                     <atom elementType="Cu"
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                           xFract="0.81125096"
                           y3="0.78289"
                           yFract="0.08826025"
                           z3="14.56023"
                           zFract="0.54665458"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.10034"
                           xFract="0.81441457"
                           y3="3.04619"
                           yFract="0.3434167"
                           z3="14.73837"
                           zFract="0.55334273"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.75357"
                           xFract="0.7292921"
                           y3="2.22363"
                           yFract="0.25068419"
                           z3="12.53429"
                           zFract="0.47059195"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.62522"
                           xFract="0.73409662"
                           y3="8.84429"
                           yFract="0.99707402"
                           z3="12.41528"
                           zFract="0.46612379"/>
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                           id="a70"
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                           xFract="0.49076066"
                           y3="2.12224"
                           yFract="0.23925384"
                           z3="12.38963"
                           zFract="0.46516078"/>
                     <atom elementType="Cu"
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                           x3="10.14158"
                           xFract="0.49269455"
                           y3="8.82509"
                           yFract="0.99490948"
                           z3="12.32509"
                           zFract="0.46273767"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.37516"
                           xFract="0.90945327"
                           y3="3.56821"
                           yFract="0.4022674"
                           z3="10.4978"
                           zFract="0.39413323"/>
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                           id="a73"
                           x3="10.2576"
                           xFract="0.92208423"
                           y3="1.40846"
                           yFract="0.15878481"
                           z3="10.28935"
                           zFract="0.3863071"/>
                     <atom elementType="Cu"
                           id="a74"
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                           xFract="0.66014159"
                           y3="3.56994"
                           yFract="0.40246243"
                           z3="10.38822"
                           zFract="0.39001911"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.6424"
                           xFract="0.66605298"
                           y3="1.42092"
                           yFract="0.1601895"
                           z3="10.41792"
                           zFract="0.39113418"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                     <atom elementType="Cu"
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                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a84"
                           x3="11.60915"
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.42750066"
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                           yFract="0.42028607"
                           z3="4.07967"
                           zFract="0.15316862"/>
                     <atom elementType="Cu"
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                           xFract="0.41232119"
                           y3="1.61299"
                           yFract="0.1818428"
                           z3="4.17091"
                           zFract="0.15659416"/>
                     <atom elementType="Cu"
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                           xFract="0.15809251"
                           y3="3.80343"
                           yFract="0.42878527"
                           z3="4.1741"
                           zFract="0.15671393"/>
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                           xFract="0.17645586"
                           y3="1.51564"
                           yFract="0.1708679"
                           z3="4.32749"
                           zFract="0.16247286"/>
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                           xFract="0.09867106"
                           y3="0.77122"
                           yFract="0.08694462"
                           z3="2.05174"
                           zFract="0.07703127"/>
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                           x3="2.69961"
                           xFract="0.09532554"
                           y3="2.98474"
                           yFract="0.33648905"
                           z3="2.15658"
                           zFract="0.08096742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97329"
                           xFract="0.34192239"
                           y3="0.81607"
                           yFract="0.09200085"
                           z3="2.06065"
                           zFract="0.07736579"/>
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                           id="a27"
                           x3="5.09253"
                           xFract="0.32678811"
                           y3="3.02314"
                           yFract="0.34081813"
                           z3="1.97497"
                           zFract="0.07414899"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.28951877"
                           y3="1.8662"
                           yFract="0.2103888"
                           z3="0.03665"
                           zFract="0.001376"/>
                     <atom elementType="Cu"
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                           x3="7.7632"
                           xFract="0.26242495"
                           y3="8.79071"
                           yFract="0.9910336"
                           z3="26.50522"
                           zFract="0.99512163"/>
                     <atom elementType="Cu"
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                           xFract="0.02853882"
                           y3="2.06246"
                           yFract="0.23251446"
                           z3="26.40357"
                           zFract="0.99130525"/>
                     <atom elementType="Cu"
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                           x3="2.36005"
                           xFract="0.05588271"
                           y3="3.09634"
                           yFract="0.34907044"
                           z3="14.96195"
                           zFract="0.5617369"/>
                     <atom elementType="Cu"
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                           xFract="0.06353983"
                           y3="0.90885"
                           yFract="0.10246054"
                           z3="14.83714"
                           zFract="0.55705099"/>
                     <atom elementType="Cu"
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                           xFract="0.0334452"
                           y3="4.29699"
                           yFract="0.48442748"
                           z3="0.06171"
                           zFract="0.00231686"/>
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                           xFract="0.31848025"
                           y3="5.22091"
                           yFract="0.58858696"
                           z3="14.43966"
                           zFract="0.54212785"/>
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                           xFract="0.31690482"
                           y3="7.48556"
                           yFract="0.8438956"
                           z3="14.44118"
                           zFract="0.54218492"/>
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                           xFract="0.2424545"
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                           yFract="0.73665504"
                           z3="12.37063"
                           zFract="0.46444744"/>
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                           xFract="0.23710217"
                           y3="4.30059"
                           yFract="0.48483333"
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                           zFract="0.47047969"/>
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                           xFract="0.00215438"
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                           yFract="0.73128878"
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                           xFract="0.99295755"
                           y3="4.37725"
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                           z3="12.68828"
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                           xFract="0.40983447"
                           y3="8.06798"
                           yFract="0.90955558"
                           z3="10.29816"
                           zFract="0.38663787"/>
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                           xFract="0.41102929"
                           y3="5.7951"
                           yFract="0.65331911"
                           z3="10.31453"
                           zFract="0.38725247"/>
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                           xFract="0.17322811"
                           y3="8.02997"
                           yFract="0.90527046"
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                           zFract="0.39111729"/>
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                           xFract="0.16353737"
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                           yFract="0.64741623"
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                           zFract="0.38881206"/>
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
                           y3="5.17431"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.41813656"
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                           xFract="0.41676147"
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                           xFract="0.18042019"
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                           xFract="0.1774359"
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                           xFract="0.08906926"
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                           xFract="0.09524589"
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                           xFract="0.34804933"
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                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
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                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.26997"
                           xFract="0.02891723"
                           y3="8.61485"
                           yFract="0.97120777"
                           z3="0.03151"
                           zFract="0.00118302"/>
                     <atom elementType="Cu"
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                           x3="3.82982"
                           xFract="0.33101754"
                           y3="0.76103"
                           yFract="0.08579583"
                           z3="14.82104"
                           zFract="0.55644652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05569"
                           xFract="0.32554865"
                           y3="2.98132"
                           yFract="0.33610349"
                           z3="14.69388"
                           zFract="0.55167238"/>
                     <atom elementType="Cu"
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                           x3="3.76781"
                           xFract="0.25233344"
                           y3="2.04952"
                           yFract="0.23105565"
                           z3="12.80115"
                           zFract="0.48061104"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63309"
                           xFract="0.25126533"
                           y3="8.76333"
                           yFract="0.98794688"
                           z3="12.63741"
                           zFract="0.47446352"/>
                     <atom elementType="Cu"
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                           x3="11.38134"
                           xFract="0.99423527"
                           y3="2.07484"
                           yFract="0.23391013"
                           z3="12.62975"
                           zFract="0.47417593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11164"
                           xFract="0.00831094"
                           y3="8.70618"
                           yFract="0.98150399"
                           z3="12.4058"
                           zFract="0.46576787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22329"
                           xFract="0.402346"
                           y3="3.64124"
                           yFract="0.41050054"
                           z3="10.3202"
                           zFract="0.38746535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.97936"
                           xFract="0.40401845"
                           y3="1.45702"
                           yFract="0.16425929"
                           z3="10.46048"
                           zFract="0.39273207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74111"
                           xFract="0.16244043"
                           y3="3.59802"
                           yFract="0.40562807"
                           z3="10.55208"
                           zFract="0.39617113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49582"
                           xFract="0.168104"
                           y3="1.34064"
                           yFract="0.15113902"
                           z3="10.67236"
                           zFract="0.40068697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.5361"
                           xFract="0.42826935"
                           y3="3.72315"
                           yFract="0.41973478"
                           z3="4.08601"
                           zFract="0.15340665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15559"
                           xFract="0.41161741"
                           y3="1.62745"
                           yFract="0.18347297"
                           z3="4.16952"
                           zFract="0.15654198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81708"
                           xFract="0.15840751"
                           y3="3.80115"
                           yFract="0.42852823"
                           z3="4.17259"
                           zFract="0.15665724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68714"
                           xFract="0.17658268"
                           y3="1.5216"
                           yFract="0.17153981"
                           z3="4.32888"
                           zFract="0.16252505"/>
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                           id="a24"
                           x3="1.46002"
                           xFract="0.09930836"
                           y3="0.76705"
                           yFract="0.08647451"
                           z3="2.04679"
                           zFract="0.07684543"/>
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                           id="a25"
                           x3="2.70394"
                           xFract="0.09566261"
                           y3="2.98626"
                           yFract="0.33666041"
                           z3="2.15649"
                           zFract="0.08096405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96778"
                           xFract="0.34165106"
                           y3="0.81134"
                           yFract="0.09146761"
                           z3="2.05937"
                           zFract="0.07731774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.09759"
                           xFract="0.32729566"
                           y3="3.0229"
                           yFract="0.34079107"
                           z3="1.97991"
                           zFract="0.07433446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04522"
                           xFract="0.29007976"
                           y3="1.86037"
                           yFract="0.20973154"
                           z3="0.0403"
                           zFract="0.00151304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.77144"
                           xFract="0.26345605"
                           y3="8.78669"
                           yFract="0.9905804"
                           z3="26.50927"
                           zFract="0.99527369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.48952"
                           xFract="0.02836305"
                           y3="2.07675"
                           yFract="0.23412546"
                           z3="26.4046"
                           zFract="0.99134392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35333"
                           xFract="0.05490475"
                           y3="3.10205"
                           yFract="0.34971416"
                           z3="14.93893"
                           zFract="0.56087263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18027"
                           xFract="0.0645663"
                           y3="0.89885"
                           yFract="0.10133317"
                           z3="14.82578"
                           zFract="0.55662448"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81095"
                           xFract="0.03153229"
                           y3="4.30931"
                           yFract="0.48581639"
                           z3="0.05968"
                           zFract="0.00224065"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28633"
                           xFract="0.31924166"
                           y3="5.22474"
                           yFract="0.58901874"
                           z3="14.43549"
                           zFract="0.54197129"/>
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                           x3="7.56362"
                           xFract="0.31656424"
                           y3="7.48457"
                           yFract="0.84378399"
                           z3="14.43762"
                           zFract="0.54205126"/>
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                           xFract="0.24365886"
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                           yFract="0.48506331"
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                           yFract="0.49324685"
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                           xFract="0.41095049"
                           y3="5.79532"
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                           z3="10.32291"
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                           xFract="0.17484001"
                           y3="8.02131"
                           yFract="0.90429416"
                           z3="10.41474"
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                           xFract="0.16290862"
                           y3="5.74345"
                           yFract="0.64749627"
                           z3="10.35212"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           z3="8.36295"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.91507966"
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                           xFract="0.08813217"
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                           xFract="0.09336457"
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                           xFract="0.34782304"
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                           xFract="0.35508913"
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                           z3="14.7358"
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                     <bond atomRefs2="a100 a107" order="S"/>
                     <bond atomRefs2="a100 a106" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a102 a128" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s5;;s8;s8s9;s4s9s10;s11;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;;s22s23s24;s21s24s25;s20s21s22s25s26;s26s27;;;;s2s31;s25;s3;s5s34;s5s7s34s35;s3s4s8s10s34s36;s7s36s37;s6;;s8s36s40;s5s7s36s40s41;s8s10s36s37s38s41;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s1s58s59;;s1s33s56s57s60;s7s34s35s36s38;s3s31s34s37s63;s29;;s6s66;s6s66;;s4s8s9s37s68;s5s40s69;s6;s6s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s58s86s88;s85s87s88s89;s84s85s86s89s90;;;s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92s94;s39s67;s69s98;s39s98;s6s39s67s68s72s74s98s100;s5s35s36s40s41s71s100;s8s34s36s41s68s70s74s95s101s102;;s39s72s100s104;s40s69s71s100s104s105;s40s41s72s74s100s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s108s113s114;;s84s112s116;s52s112s116;s52s53s84s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120;s93s116s117s118s121s122;s93s121s122s123;s97;s65s97s125;s35s71s98s99s102;s34s35s67s95s98s102s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27121"
                           xFract="0.02898249"
                           y3="8.61584"
                           yFract="0.97131938"
                           z3="0.03414"
                           zFract="0.00128176"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.82346"
                           xFract="0.33037518"
                           y3="0.76141"
                           yFract="0.08583867"
                           z3="14.81501"
                           zFract="0.55622013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06187"
                           xFract="0.32608776"
                           y3="2.98246"
                           yFract="0.33623201"
                           z3="14.6820"
                           zFract="0.55122635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76852"
                           xFract="0.25285765"
                           y3="2.04145"
                           yFract="0.23014586"
                           z3="12.78759"
                           zFract="0.48010194"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63284"
                           xFract="0.2513159"
                           y3="8.7620"
                           yFract="0.98779694"
                           z3="12.63713"
                           zFract="0.47445301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3759"
                           xFract="0.99383436"
                           y3="2.07253"
                           yFract="0.23364971"
                           z3="12.62043"
                           zFract="0.47382602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10869"
                           xFract="0.00761764"
                           y3="8.71337"
                           yFract="0.98231457"
                           z3="12.40707"
                           zFract="0.46581555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22527"
                           xFract="0.40282115"
                           y3="3.63624"
                           yFract="0.40993686"
                           z3="10.31637"
                           zFract="0.38732155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.97287"
                           xFract="0.40313397"
                           y3="1.46147"
                           yFract="0.16476097"
                           z3="10.46757"
                           zFract="0.39299826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74202"
                           xFract="0.16288665"
                           y3="3.59168"
                           yFract="0.40491332"
                           z3="10.55618"
                           zFract="0.39632507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49206"
                           xFract="0.16836597"
                           y3="1.32948"
                           yFract="0.14988088"
                           z3="10.66512"
                           zFract="0.40041515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54095"
                           xFract="0.42901512"
                           y3="3.71832"
                           yFract="0.41919027"
                           z3="4.09253"
                           zFract="0.15365144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15675"
                           xFract="0.41090994"
                           y3="1.64201"
                           yFract="0.18511441"
                           z3="4.16796"
                           zFract="0.15648341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82007"
                           xFract="0.15885839"
                           y3="3.79833"
                           yFract="0.42821031"
                           z3="4.17185"
                           zFract="0.15662946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6912"
                           xFract="0.17665214"
                           y3="1.5274"
                           yFract="0.17219368"
                           z3="4.32886"
                           zFract="0.1625243"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.46383"
                           xFract="0.09992047"
                           y3="0.76279"
                           yFract="0.08599425"
                           z3="2.04192"
                           zFract="0.07666259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70731"
                           xFract="0.09594372"
                           y3="2.98711"
                           yFract="0.33675623"
                           z3="2.15589"
                           zFract="0.08094152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96203"
                           xFract="0.3414104"
                           y3="0.80565"
                           yFract="0.09082614"
                           z3="2.05926"
                           zFract="0.07731361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.10385"
                           xFract="0.32790854"
                           y3="3.02287"
                           yFract="0.34078769"
                           z3="1.98503"
                           zFract="0.07452669"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04719"
                           xFract="0.29049588"
                           y3="1.8564"
                           yFract="0.20928398"
                           z3="0.04271"
                           zFract="0.00160352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.77988"
                           xFract="0.26456811"
                           y3="8.78158"
                           yFract="0.99000432"
                           z3="26.51387"
                           zFract="0.99544639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.49562"
                           xFract="0.02814916"
                           y3="2.09111"
                           yFract="0.23574436"
                           z3="26.40644"
                           zFract="0.991413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34732"
                           xFract="0.05402318"
                           y3="3.10728"
                           yFract="0.35030377"
                           z3="14.91531"
                           zFract="0.55998583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18489"
                           xFract="0.06561373"
                           y3="0.88827"
                           yFract="0.10014042"
                           z3="14.81388"
                           zFract="0.5561777"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79862"
                           xFract="0.02964924"
                           y3="4.32136"
                           yFract="0.48717487"
                           z3="0.05773"
                           zFract="0.00216744"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.29617"
                           xFract="0.31998253"
                           y3="5.22864"
                           yFract="0.58945841"
                           z3="14.43169"
                           zFract="0.54182862"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.55922"
                           xFract="0.31625246"
                           y3="7.48248"
                           yFract="0.84354837"
                           z3="14.4357"
                           zFract="0.54197918"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.27947"
                           xFract="0.24492511"
                           y3="6.53127"
                           yFract="0.73631232"
                           z3="12.39828"
                           zFract="0.46548554"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.91718"
                           xFract="0.23743065"
                           y3="4.30467"
                           yFract="0.4852933"
                           z3="12.5364"
                           zFract="0.47067117"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.75786"
                           xFract="0.00101657"
                           y3="6.49077"
                           yFract="0.73174649"
                           z3="12.33888"
                           zFract="0.4632554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.69326"
                           xFract="0.99282336"
                           y3="4.3722"
                           yFract="0.49290639"
                           z3="12.67601"
                           zFract="0.47591273"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.84892"
                           xFract="0.40928575"
                           y3="8.06585"
                           yFract="0.90931545"
                           z3="10.29293"
                           zFract="0.38644151"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.55481"
                           xFract="0.4108982"
                           y3="5.79578"
                           yFract="0.65339577"
                           z3="10.33219"
                           zFract="0.3879155"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.4330"
                           xFract="0.17640004"
                           y3="8.01286"
                           yFract="0.90334154"
                           z3="10.41201"
                           zFract="0.39091229"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.9799"
                           xFract="0.16240082"
                           y3="5.74437"
                           yFract="0.64759999"
                           z3="10.34863"
                           zFract="0.38853273"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.02553"
                           xFract="0.4174776"
                           y3="8.22642"
                           yFract="0.92741754"
                           z3="4.23829"
                           zFract="0.1591239"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.76846"
                           xFract="0.41597939"
                           y3="6.07569"
                           yFract="0.68495184"
                           z3="4.06662"
                           zFract="0.15267866"/>
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                           yFract="0.83464557"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.27286"
                           xFract="0.02905058"
                           y3="8.61749"
                           yFract="0.97150539"
                           z3="0.03657"
                           zFract="0.001373"/>
                     <atom elementType="Cu"
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                           x3="3.81662"
                           xFract="0.32968933"
                           y3="0.76173"
                           yFract="0.08587475"
                           z3="14.80895"
                           zFract="0.55599261"/>
                     <atom elementType="Cu"
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                           x3="5.06757"
                           xFract="0.32657775"
                           y3="2.98364"
                           yFract="0.33636504"
                           z3="14.67018"
                           zFract="0.55078258"/>
                     <atom elementType="Cu"
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                           x3="3.76873"
                           xFract="0.25328795"
                           y3="2.03418"
                           yFract="0.22932627"
                           z3="12.77351"
                           zFract="0.47957331"/>
                     <atom elementType="Cu"
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                           x3="7.63257"
                           xFract="0.2513149"
                           y3="8.76155"
                           yFract="0.98774621"
                           z3="12.63556"
                           zFract="0.47439407"/>
                     <atom elementType="Cu"
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                           x3="11.37079"
                           xFract="0.99346567"
                           y3="2.07022"
                           yFract="0.23338929"
                           z3="12.61136"
                           zFract="0.47348549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10514"
                           xFract="0.00681164"
                           y3="8.72152"
                           yFract="0.98323337"
                           z3="12.40847"
                           zFract="0.46586812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.22813"
                           xFract="0.40338955"
                           y3="3.63111"
                           yFract="0.40935852"
                           z3="10.31381"
                           zFract="0.38722544"/>
                     <atom elementType="Cu"
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                           x3="4.96671"
                           xFract="0.40229186"
                           y3="1.46574"
                           yFract="0.16524235"
                           z3="10.47364"
                           zFract="0.39322615"/>
                     <atom elementType="Cu"
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                           x3="3.7426"
                           xFract="0.16335702"
                           y3="3.58434"
                           yFract="0.40408583"
                           z3="10.55992"
                           zFract="0.39646548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48843"
                           xFract="0.16859836"
                           y3="1.31907"
                           yFract="0.14870729"
                           z3="10.65712"
                           zFract="0.40011479"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54553"
                           xFract="0.42972214"
                           y3="3.71371"
                           yFract="0.41867055"
                           z3="4.09921"
                           zFract="0.15390223"/>
                     <atom elementType="Cu"
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                           x3="5.15791"
                           xFract="0.41020811"
                           y3="1.65647"
                           yFract="0.18674458"
                           z3="4.16624"
                           zFract="0.15641883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82409"
                           xFract="0.15943576"
                           y3="3.79505"
                           yFract="0.42784054"
                           z3="4.17188"
                           zFract="0.15663058"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6945"
                           xFract="0.17666092"
                           y3="1.53296"
                           yFract="0.1728205"
                           z3="4.32744"
                           zFract="0.16247098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4673"
                           xFract="0.10050277"
                           y3="0.75847"
                           yFract="0.08550723"
                           z3="2.03717"
                           zFract="0.07648425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70974"
                           xFract="0.096168"
                           y3="2.98734"
                           yFract="0.33678216"
                           z3="2.15479"
                           zFract="0.08090022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95614"
                           xFract="0.34120625"
                           y3="0.79907"
                           yFract="0.09008433"
                           z3="2.06033"
                           zFract="0.07735378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.11123"
                           xFract="0.3286161"
                           y3="3.0231"
                           yFract="0.34081362"
                           z3="1.99029"
                           zFract="0.07472417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04873"
                           xFract="0.2907601"
                           y3="1.85438"
                           yFract="0.20905625"
                           z3="0.04388"
                           zFract="0.00164745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.78846"
                           xFract="0.26575133"
                           y3="8.77545"
                           yFract="0.98931325"
                           z3="26.51899"
                           zFract="0.99563862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50137"
                           xFract="0.02790504"
                           y3="2.1054"
                           yFract="0.23735536"
                           z3="26.40906"
                           zFract="0.99151136"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34202"
                           xFract="0.05324135"
                           y3="3.11197"
                           yFract="0.35083251"
                           z3="14.89117"
                           zFract="0.55907951"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18935"
                           xFract="0.06667148"
                           y3="0.87723"
                           yFract="0.09889581"
                           z3="14.80149"
                           zFract="0.55571253"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78657"
                           xFract="0.02781439"
                           y3="4.33304"
                           yFract="0.48849163"
                           z3="0.05588"
                           zFract="0.00209798"/>
                     <atom elementType="Cu"
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                           xFract="0.32068964"
                           y3="5.23255"
                           yFract="0.58989921"
                           z3="14.42836"
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                           xFract="0.31597269"
                           y3="7.47932"
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                           z3="14.43547"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.13969"
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                     <atom elementType="Cu"
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                           y3="5.17128"
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                           z3="2.1184"
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                     <atom elementType="Cu"
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                           y3="7.40077"
                           yFract="0.83433668"
                           z3="2.16339"
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                     <atom elementType="Cu"
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                           z3="0.05018"
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                     <atom elementType="Cu"
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                           yFract="0.4771774"
                           z3="26.43104"
                           zFract="0.99233659"/>
                     <atom elementType="Cu"
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                           xFract="0.03317143"
                           y3="6.49251"
                           yFract="0.73194265"
                           z3="0.13515"
                           zFract="0.00507412"/>
                     <atom elementType="Cu"
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                           xFract="0.06410919"
                           y3="7.47041"
                           yFract="0.84218764"
                           z3="14.43128"
                           zFract="0.54181323"/>
                     <atom elementType="Cu"
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                           x3="3.75084"
                           xFract="0.07065676"
                           y3="5.24316"
                           yFract="0.59109534"
                           z3="14.71927"
                           zFract="0.55262563"/>
                     <atom elementType="Cu"
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                           xFract="0.52977408"
                           y3="8.6764"
                           yFract="0.9781467"
                           z3="26.49648"
                           zFract="0.99479349"/>
                     <atom elementType="Cu"
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                           x3="8.78143"
                           xFract="0.81223598"
                           y3="0.80042"
                           yFract="0.09023652"
                           z3="14.58092"
                           zFract="0.54743137"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.0927"
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                           yFract="0.97175679"
                           z3="0.03881"
                           zFract="0.0014571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.80939"
                           xFract="0.32896823"
                           y3="0.7620"
                           yFract="0.08590519"
                           z3="14.80285"
                           zFract="0.55576359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.07267"
                           xFract="0.3270086"
                           y3="2.98483"
                           yFract="0.33649919"
                           z3="14.65848"
                           zFract="0.55034331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76849"
                           xFract="0.2536264"
                           y3="2.02776"
                           yFract="0.2286025"
                           z3="12.75902"
                           zFract="0.47902929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6323"
                           xFract="0.25126656"
                           y3="8.76194"
                           yFract="0.98779018"
                           z3="12.63275"
                           zFract="0.47428857"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36607"
                           xFract="0.99313167"
                           y3="2.06797"
                           yFract="0.23313564"
                           z3="12.60256"
                           zFract="0.4731551"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.00590531"
                           y3="8.73048"
                           yFract="0.98424349"
                           z3="12.40994"
                           zFract="0.46592331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.23184"
                           xFract="0.40404488"
                           y3="3.62591"
                           yFract="0.40877229"
                           z3="10.31257"
                           zFract="0.38717888"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.96096"
                           xFract="0.40150106"
                           y3="1.46981"
                           yFract="0.16570119"
                           z3="10.47861"
                           zFract="0.39341275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74289"
                           xFract="0.16385263"
                           y3="3.57605"
                           yFract="0.40315125"
                           z3="10.56328"
                           zFract="0.39659163"/>
                     <atom elementType="Cu"
                           id="a11"
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                           xFract="0.16879973"
                           y3="1.30947"
                           yFract="0.14762502"
                           z3="10.64839"
                           zFract="0.39978703"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43037901"
                           y3="3.70947"
                           yFract="0.41819255"
                           z3="4.10599"
                           zFract="0.15415678"/>
                     <atom elementType="Cu"
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                           x3="5.15906"
                           xFract="0.40952221"
                           y3="1.67063"
                           yFract="0.18834093"
                           z3="4.1644"
                           zFract="0.15634975"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.16012561"
                           y3="3.79142"
                           yFract="0.4274313"
                           z3="4.1727"
                           zFract="0.15666137"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.17660948"
                           y3="1.53822"
                           yFract="0.17341349"
                           z3="4.32462"
                           zFract="0.16236511"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.10104714"
                           y3="0.75413"
                           yFract="0.08501795"
                           z3="2.03258"
                           zFract="0.07631192"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.09633978"
                           y3="2.98696"
                           yFract="0.33673932"
                           z3="2.15317"
                           zFract="0.0808394"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.34104133"
                           y3="0.79169"
                           yFract="0.08925233"
                           z3="2.06256"
                           zFract="0.0774375"/>
                     <atom elementType="Cu"
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                           xFract="0.32940747"
                           y3="3.02361"
                           yFract="0.34087111"
                           z3="1.9956"
                           zFract="0.07492353"/>
                     <atom elementType="Cu"
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                           xFract="0.29087339"
                           y3="1.85431"
                           yFract="0.20904836"
                           z3="0.04386"
                           zFract="0.0016467"/>
                     <atom elementType="Cu"
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                           xFract="0.26698976"
                           y3="8.76841"
                           yFract="0.98851958"
                           z3="26.52456"
                           zFract="0.99584774"/>
                     <atom elementType="Cu"
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                           xFract="0.02763634"
                           y3="2.11952"
                           yFract="0.2389472"
                           z3="26.41247"
                           zFract="0.99163939"/>
                     <atom elementType="Cu"
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                           xFract="0.05256504"
                           y3="3.11607"
                           yFract="0.35129473"
                           z3="14.86661"
                           zFract="0.55815742"/>
                     <atom elementType="Cu"
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                           xFract="0.06772984"
                           y3="0.86585"
                           yFract="0.09761287"
                           z3="14.78865"
                           zFract="0.55523046"/>
                     <atom elementType="Cu"
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                           xFract="0.02604117"
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                           yFract="0.4897554"
                           z3="0.05414"
                           zFract="0.00203265"/>
                     <atom elementType="Cu"
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                           xFract="0.32135004"
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                           yFract="0.59033775"
                           z3="14.42559"
                           zFract="0.5415996"/>
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                           xFract="0.31572807"
                           y3="7.47519"
                           yFract="0.84272652"
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                           zFract="0.54202498"/>
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                           xFract="0.24754921"
                           y3="6.52788"
                           yFract="0.73593014"
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                           zFract="0.46650712"/>
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                           xFract="0.23811811"
                           y3="4.30879"
                           yFract="0.48575777"
                           z3="12.54238"
                           zFract="0.47089568"/>
                     <atom elementType="Cu"
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                           xFract="0.99968028"
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                           yFract="0.73247702"
                           z3="12.34439"
                           zFract="0.46346227"/>
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                           xFract="0.99298554"
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                           yFract="0.49190642"
                           z3="12.66297"
                           zFract="0.47542316"/>
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                           xFract="0.40910227"
                           y3="8.06332"
                           yFract="0.90903022"
                           z3="10.29189"
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                           xFract="0.41089086"
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                           yFract="0.65354909"
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                           xFract="0.17926642"
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                           xFract="0.16178033"
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                           yFract="0.64789198"
                           z3="10.34344"
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.17282625"
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                           zFract="0.15965628"/>
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                           xFract="0.08807399"
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                           xFract="0.351361"
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                           xFract="0.28598999"
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                           xFract="0.52988313"
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                           zFract="0.23548614"/>
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                           xFract="0.43097198"
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                           yFract="0.41777204"
                           z3="4.11281"
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                     <atom elementType="Cu"
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                           xFract="0.40886172"
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                           yFract="0.18987865"
                           z3="4.16245"
                           zFract="0.15627654"/>
                     <atom elementType="Cu"
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                           xFract="0.16091393"
                           y3="3.78755"
                           yFract="0.42699501"
                           z3="4.17425"
                           zFract="0.15671956"/>
                     <atom elementType="Cu"
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                           xFract="0.17649827"
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                           yFract="0.1739659"
                           z3="4.32047"
                           zFract="0.1622093"/>
                     <atom elementType="Cu"
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                           xFract="0.10154727"
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                           yFract="0.08453319"
                           z3="2.02819"
                           zFract="0.0761471"/>
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                           xFract="0.0964625"
                           y3="2.98603"
                           yFract="0.33663448"
                           z3="2.15104"
                           zFract="0.08075943"/>
                     <atom elementType="Cu"
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                           xFract="0.34091865"
                           y3="0.78363"
                           yFract="0.08834368"
                           z3="2.06589"
                           zFract="0.07756253"/>
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                           xFract="0.33027246"
                           y3="3.02439"
                           yFract="0.34095905"
                           z3="2.00093"
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                           xFract="0.29083478"
                           y3="1.85619"
                           yFract="0.20926031"
                           z3="0.04272"
                           zFract="0.0016039"/>
                     <atom elementType="Cu"
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                           xFract="0.26827482"
                           y3="8.76056"
                           yFract="0.9876346"
                           z3="26.53055"
                           zFract="0.99607263"/>
                     <atom elementType="Cu"
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                           xFract="0.02734981"
                           y3="2.13335"
                           yFract="0.24050635"
                           z3="26.41663"
                           zFract="0.99179558"/>
                     <atom elementType="Cu"
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                           xFract="0.05199453"
                           y3="3.11954"
                           yFract="0.35168592"
                           z3="14.84174"
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                     <atom elementType="Cu"
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                           xFract="0.06877913"
                           y3="0.85425"
                           yFract="0.09630513"
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                           xFract="0.02434557"
                           y3="4.35488"
                           yFract="0.49095379"
                           z3="0.05255"
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                     <atom elementType="Cu"
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                           xFract="0.32194995"
                           y3="5.24026"
                           yFract="0.59076841"
                           z3="14.42349"
                           zFract="0.54152076"/>
                     <atom elementType="Cu"
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                           xFract="0.31551897"
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                           yFract="0.84216059"
                           z3="14.43999"
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                           xFract="0.24886315"
                           y3="6.52629"
                           yFract="0.73575089"
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                           zFract="0.46699332"/>
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                           xFract="0.2385808"
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                           yFract="0.48599226"
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                           xFract="0.9989681"
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                           yFract="0.73294262"
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                           xFract="0.99316922"
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                           yFract="0.49125593"
                           z3="12.65624"
                           zFract="0.47517048"/>
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                           xFract="0.40917649"
                           y3="8.06183"
                           yFract="0.90886225"
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                           xFract="0.16167238"
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           z3="8.36295"
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                           xFract="0.00000033"
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                           yFract="0.91817541"
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                     <bond atomRefs2="a118 a123" order="S"/>
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                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.27997"
                           xFract="0.02928929"
                           y3="8.62557"
                           yFract="0.9724163"
                           z3="0.04264"
                           zFract="0.00160089"/>
                     <atom elementType="Cu"
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                           x3="3.79402"
                           xFract="0.32744056"
                           y3="0.76248"
                           yFract="0.0859593"
                           z3="14.79055"
                           zFract="0.55530179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08075"
                           xFract="0.32766782"
                           y3="2.98713"
                           yFract="0.33675849"
                           z3="14.63555"
                           zFract="0.54948242"/>
                     <atom elementType="Cu"
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                           x3="3.76682"
                           xFract="0.25403549"
                           y3="2.01761"
                           yFract="0.22745823"
                           z3="12.72923"
                           zFract="0.47791085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63187"
                           xFract="0.25105603"
                           y3="8.76493"
                           yFract="0.98812726"
                           z3="12.62372"
                           zFract="0.47394954"/>
                     <atom elementType="Cu"
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                           x3="11.35798"
                           xFract="0.9925718"
                           y3="2.06389"
                           yFract="0.23267567"
                           z3="12.58593"
                           zFract="0.47253074"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09135"
                           xFract="0.00384921"
                           y3="8.75019"
                           yFract="0.98646552"
                           z3="12.41297"
                           zFract="0.46603707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.24162"
                           xFract="0.40558145"
                           y3="3.61559"
                           yFract="0.40760885"
                           z3="10.31407"
                           zFract="0.3872352"/>
                     <atom elementType="Cu"
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                           x3="4.95092"
                           xFract="0.40010595"
                           y3="1.47717"
                           yFract="0.16653093"
                           z3="10.48499"
                           zFract="0.39365228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74273"
                           xFract="0.16491477"
                           y3="3.55693"
                           yFract="0.40099573"
                           z3="10.56883"
                           zFract="0.3968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47854"
                           xFract="0.16910229"
                           y3="1.2930"
                           yFract="0.14576825"
                           z3="10.62898"
                           zFract="0.3990583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
                           x3="6.55726"
                           xFract="0.43148967"
                           y3="3.70267"
                           yFract="0.41742594"
                           z3="4.11964"
                           zFract="0.15466926"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16123"
                           xFract="0.40823525"
                           y3="1.69722"
                           yFract="0.19133859"
                           z3="4.16043"
                           zFract="0.1562007"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8415"
                           xFract="0.16178378"
                           y3="3.78355"
                           yFract="0.42654407"
                           z3="4.17649"
                           zFract="0.15680366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69954"
                           xFract="0.17632888"
                           y3="1.54758"
                           yFract="0.1744687"
                           z3="4.31503"
                           zFract="0.16200506"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47517"
                           xFract="0.10199716"
                           y3="0.74559"
                           yFract="0.08405518"
                           z3="2.02401"
                           zFract="0.07599017"/>
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                           id="a25"
                           x3="2.71198"
                           xFract="0.09654059"
                           y3="2.98461"
                           yFract="0.33647439"
                           z3="2.14842"
                           zFract="0.08066106"/>
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                           id="a26"
                           x3="3.93853"
                           xFract="0.34084147"
                           y3="0.77504"
                           yFract="0.08737527"
                           z3="2.07021"
                           zFract="0.07772472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.13902"
                           xFract="0.33119685"
                           y3="3.02545"
                           yFract="0.34107855"
                           z3="2.00621"
                           zFract="0.07532188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0508"
                           xFract="0.29064879"
                           y3="1.85994"
                           yFract="0.20968307"
                           z3="0.04057"
                           zFract="0.00152317"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.8143"
                           xFract="0.26959543"
                           y3="8.75201"
                           yFract="0.9866707"
                           z3="26.53687"
                           zFract="0.99630991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.51654"
                           xFract="0.02705361"
                           y3="2.14678"
                           yFract="0.2420204"
                           z3="26.42153"
                           zFract="0.99197954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.33051"
                           xFract="0.05153306"
                           y3="3.12234"
                           yFract="0.35200159"
                           z3="14.81667"
                           zFract="0.55628245"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20146"
                           xFract="0.06981035"
                           y3="0.84252"
                           yFract="0.09498273"
                           z3="14.76186"
                           zFract="0.55422465"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75296"
                           xFract="0.02273988"
                           y3="4.36485"
                           yFract="0.49207778"
                           z3="0.05111"
                           zFract="0.00191889"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.3306"
                           xFract="0.32248159"
                           y3="5.24394"
                           yFract="0.59118328"
                           z3="14.42215"
                           zFract="0.54147045"/>
                     <atom elementType="Cu"
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                           x3="7.53949"
                           xFract="0.31534418"
                           y3="7.46442"
                           yFract="0.84151235"
                           z3="14.4446"
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                           xFract="0.25014865"
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                           yFract="0.73559531"
                           z3="12.45072"
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                           xFract="0.23911225"
                           y3="4.31296"
                           yFract="0.48622788"
                           z3="12.54867"
                           zFract="0.47113184"/>
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                           xFract="0.99824291"
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                           yFract="0.73347136"
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                           yFract="0.49051525"
                           z3="12.64939"
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                           xFract="0.40937427"
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                           yFract="0.90867172"
                           z3="10.29496"
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                           y3="5.79869"
                           yFract="0.65372383"
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                           xFract="0.1816553"
                           y3="7.98155"
                           yFract="0.89981176"
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                           xFract="0.1616955"
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                           yFract="0.64830572"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           z3="8.36295"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.41607058"
                           y3="8.22883"
                           yFract="0.92768924"
                           z3="4.21866"
                           zFract="0.15838691"/>
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                           yFract="0.68309619"
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                           xFract="0.17222073"
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                           yFract="0.91915734"
                           z3="4.19802"
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                           xFract="0.17057646"
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                           xFract="0.08494889"
                           y3="5.20849"
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                           z3="2.2630"
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                           xFract="0.08494676"
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                           yFract="0.83501197"
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                           xFract="0.34653246"
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                           xFract="0.0340537"
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                           yFract="0.72746589"
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                           xFract="0.06410796"
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                           xFract="0.06821949"
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                           yFract="0.59198258"
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                           xFract="0.53014362"
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                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s5;;s4s8;s4s8s9;s4s9s10;s11;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;;s22s23s24;s21s23s24s25;s20s21s22s25s26;s26s27;;;;s2s31;s25;s3;s5s34;s5s7s34s35;s3s4s8s10s34s36;;s6s38;;s8s36s40;s5s7s36s40s41;s8s10s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s58;s1s58s59;;s1s33s56s57s60;s7s34s35s36;s3s31s34s37s63;s29;;s6s66;s6s66s67;;s4s8s9s37s68;s5s40s69;s6;s6s72;s8s41s68s72s73;s8s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s58s86s87s88;s85s87s88s89;s84s85s86s89s90;;;s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92;s39s67;s38s69s98;s38s39s71s98;s6s39s67s68s72s98s100;s5s35s36s40s41s71s100;s8s34s36s41s68s70s74s95s101s102;s38s69;s38s39s72s100s104;s69s71s100s104;s40s41s72s74s100s101s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s108s113s114;;s84s112s116;s52s112s116;s52s53s112s114s117s118;s53s58s59s86s89s119;s52s59s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s93s121s122s123;s97;s65s97s125;s35s71s98s99s102;s34s35s67s95s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28295"
                           xFract="0.02938576"
                           y3="8.62902"
                           yFract="0.97280524"
                           z3="0.04424"
                           zFract="0.00166096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.78605"
                           xFract="0.3266489"
                           y3="0.76272"
                           yFract="0.08598636"
                           z3="14.78432"
                           zFract="0.55506789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08359"
                           xFract="0.32788591"
                           y3="2.98818"
                           yFract="0.33687686"
                           z3="14.6244"
                           zFract="0.5490638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76549"
                           xFract="0.25411476"
                           y3="2.0139"
                           yFract="0.22703997"
                           z3="12.71413"
                           zFract="0.47734393"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63174"
                           xFract="0.25090975"
                           y3="8.7673"
                           yFract="0.98839444"
                           z3="12.61773"
                           zFract="0.47372465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.3547"
                           xFract="0.99234683"
                           y3="2.0622"
                           yFract="0.23248515"
                           z3="12.57815"
                           zFract="0.47223864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08589"
                           xFract="0.00272934"
                           y3="8.7606"
                           yFract="0.98763911"
                           z3="12.41449"
                           zFract="0.46609413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.24758"
                           xFract="0.40644631"
                           y3="3.61057"
                           yFract="0.40704291"
                           z3="10.31679"
                           zFract="0.38733732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.94676"
                           xFract="0.39951942"
                           y3="1.48037"
                           yFract="0.16689169"
                           z3="10.48635"
                           zFract="0.39370334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74235"
                           xFract="0.16547404"
                           y3="3.54635"
                           yFract="0.39980298"
                           z3="10.5710"
                           zFract="0.39688147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47564"
                           xFract="0.16920246"
                           y3="1.2862"
                           yFract="0.14500165"
                           z3="10.61839"
                           zFract="0.3986607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.56035"
                           xFract="0.43191875"
                           y3="3.70041"
                           yFract="0.41717116"
                           z3="4.12643"
                           zFract="0.15492419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16223"
                           xFract="0.40765364"
                           y3="1.70927"
                           yFract="0.19269706"
                           z3="4.15838"
                           zFract="0.15612373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84875"
                           xFract="0.16271821"
                           y3="3.77953"
                           yFract="0.42609087"
                           z3="4.17935"
                           zFract="0.15691104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69954"
                           xFract="0.17610341"
                           y3="1.55158"
                           yFract="0.17491965"
                           z3="4.30839"
                           zFract="0.16175576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47681"
                           xFract="0.10239008"
                           y3="0.74146"
                           yFract="0.08358958"
                           z3="2.02007"
                           zFract="0.07584224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71134"
                           xFract="0.09658238"
                           y3="2.98276"
                           yFract="0.33626583"
                           z3="2.14534"
                           zFract="0.08054543"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93304"
                           xFract="0.34081052"
                           y3="0.76608"
                           yFract="0.08636515"
                           z3="2.07541"
                           zFract="0.07791995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.14975"
                           xFract="0.33216947"
                           y3="3.02678"
                           yFract="0.34122849"
                           z3="2.01138"
                           zFract="0.07551598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05067"
                           xFract="0.29032438"
                           y3="1.86547"
                           yFract="0.2103065"
                           z3="0.03754"
                           zFract="0.00140942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.8228"
                           xFract="0.27093826"
                           y3="8.74291"
                           yFract="0.9856448"
                           z3="26.54346"
                           zFract="0.99655733"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52092"
                           xFract="0.02675128"
                           y3="2.15973"
                           yFract="0.24348033"
                           z3="26.42712"
                           zFract="0.99218942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.32809"
                           xFract="0.05117842"
                           y3="3.12444"
                           yFract="0.35223833"
                           z3="14.79149"
                           zFract="0.55533709"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20496"
                           xFract="0.07081383"
                           y3="0.83078"
                           yFract="0.0936592"
                           z3="14.74801"
                           zFract="0.55370466"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74286"
                           xFract="0.0212352"
                           y3="4.37405"
                           yFract="0.49311495"
                           z3="0.04983"
                           zFract="0.00187084"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.33724"
                           xFract="0.32293314"
                           y3="5.24743"
                           yFract="0.59157673"
                           z3="14.42168"
                           zFract="0.5414528"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.5344"
                           xFract="0.31520348"
                           y3="7.4581"
                           yFract="0.84079986"
                           z3="14.45064"
                           zFract="0.54254009"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34135"
                           xFract="0.25138487"
                           y3="6.52385"
                           yFract="0.73547581"
                           z3="12.46216"
                           zFract="0.46788387"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="4.94648"
                           xFract="0.23970393"
                           y3="4.31509"
                           yFract="0.48646801"
                           z3="12.55173"
                           zFract="0.47124672"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.97631"
                           xFract="0.9975142"
                           y3="6.51129"
                           yFract="0.73405984"
                           z3="12.36282"
                           zFract="0.46415422"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.6860"
                           xFract="0.99372161"
                           y3="4.34369"
                           yFract="0.48969227"
                           z3="12.64246"
                           zFract="0.47465312"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.84875"
                           xFract="0.40969755"
                           y3="8.05825"
                           yFract="0.90845865"
                           z3="10.29795"
                           zFract="0.38662998"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.55974"
                           xFract="0.41117604"
                           y3="5.79939"
                           yFract="0.65380275"
                           z3="10.38788"
                           zFract="0.39000635"/>
                     <atom elementType="Cu"
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                           xFract="0.18262846"
                           y3="7.97447"
                           yFract="0.89901359"
                           z3="10.40136"
                           zFract="0.39051245"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.97911"
                           xFract="0.16184287"
                           y3="5.7529"
                           yFract="0.64856163"
                           z3="10.34116"
                           zFract="0.38825228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.00914"
                           xFract="0.41567335"
                           y3="8.23004"
                           yFract="0.92782565"
                           z3="4.21338"
                           zFract="0.15818867"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.75501"
                           xFract="0.41598637"
                           y3="6.05227"
                           yFract="0.68231155"
                           z3="4.08648"
                           zFract="0.15342429"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.45973"
                           xFract="0.17058158"
                           y3="8.16238"
                           yFract="0.9201979"
                           z3="4.19915"
                           zFract="0.15765442"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.19727"
                           xFract="0.16950749"
                           y3="5.99479"
                           yFract="0.67583146"
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               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28617"
                           xFract="0.02949214"
                           y3="8.63271"
                           yFract="0.97322124"
                           z3="0.04562"
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                           x3="3.77798"
                           xFract="0.32584691"
                           y3="0.76297"
                           yFract="0.08601454"
                           z3="14.77802"
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                     <atom elementType="Cu"
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                           x3="5.08558"
                           xFract="0.32802609"
                           y3="2.98914"
                           yFract="0.33698509"
                           z3="14.61352"
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                     <atom elementType="Cu"
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                           x3="3.76389"
                           xFract="0.25411695"
                           y3="2.01109"
                           yFract="0.22672319"
                           z3="12.69904"
                           zFract="0.47677738"/>
                     <atom elementType="Cu"
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                           x3="7.63168"
                           xFract="0.25074775"
                           y3="8.77007"
                           yFract="0.98870672"
                           z3="12.61094"
                           zFract="0.47346972"/>
                     <atom elementType="Cu"
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                           x3="11.35198"
                           xFract="0.9921568"
                           y3="2.06086"
                           yFract="0.23233408"
                           z3="12.57077"
                           zFract="0.47196157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08008"
                           xFract="0.00156685"
                           y3="8.77116"
                           yFract="0.98882961"
                           z3="12.41602"
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                     <atom elementType="Cu"
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                           x3="6.25416"
                           xFract="0.40736212"
                           y3="3.60572"
                           yFract="0.40649614"
                           z3="10.32076"
                           zFract="0.38748637"/>
                     <atom elementType="Cu"
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                           x3="4.94328"
                           xFract="0.3990224"
                           y3="1.48316"
                           yFract="0.16720622"
                           z3="10.48651"
                           zFract="0.39370935"/>
                     <atom elementType="Cu"
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                           x3="3.74182"
                           xFract="0.16604404"
                           y3="3.53532"
                           yFract="0.39855949"
                           z3="10.57274"
                           zFract="0.3969468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47297"
                           xFract="0.16926928"
                           y3="1.28039"
                           yFract="0.14434665"
                           z3="10.60725"
                           zFract="0.39824246"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.56296"
                           xFract="0.43224854"
                           y3="3.69908"
                           yFract="0.41702122"
                           z3="4.13315"
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                     <atom elementType="Cu"
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                           x3="5.16315"
                           xFract="0.40712341"
                           y3="1.72027"
                           yFract="0.19393717"
                           z3="4.15632"
                           zFract="0.15604639"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85653"
                           xFract="0.16369819"
                           y3="3.77562"
                           yFract="0.42565007"
                           z3="4.18274"
                           zFract="0.15703831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69869"
                           xFract="0.17582257"
                           y3="1.55509"
                           yFract="0.17531536"
                           z3="4.30064"
                           zFract="0.16146479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4779"
                           xFract="0.10272028"
                           y3="0.73749"
                           yFract="0.08314202"
                           z3="2.01638"
                           zFract="0.0757037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7102"
                           xFract="0.09659566"
                           y3="2.98055"
                           yFract="0.33601668"
                           z3="2.14182"
                           zFract="0.08041327"/>
                     <atom elementType="Cu"
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                           x3="3.9279"
                           xFract="0.34082559"
                           y3="0.75691"
                           yFract="0.08533136"
                           z3="2.08134"
                           zFract="0.07814259"/>
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                           id="a27"
                           x3="5.16099"
                           xFract="0.33317611"
                           y3="3.02839"
                           yFract="0.34140999"
                           z3="2.0164"
                           zFract="0.07570446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05015"
                           xFract="0.28986776"
                           y3="1.87267"
                           yFract="0.2111182"
                           z3="0.03376"
                           zFract="0.0012675"/>
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                           x3="7.8312"
                           xFract="0.27229444"
                           y3="8.7334"
                           yFract="0.98457268"
                           z3="26.55024"
                           zFract="0.99681188"/>
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                           id="a30"
                           x3="1.52496"
                           xFract="0.02644787"
                           y3="2.17211"
                           yFract="0.24487601"
                           z3="26.43338"
                           zFract="0.99242444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.32634"
                           xFract="0.05092978"
                           y3="3.12582"
                           yFract="0.35239391"
                           z3="14.76633"
                           zFract="0.55439247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20815"
                           xFract="0.07178253"
                           y3="0.81912"
                           yFract="0.0923447"
                           z3="14.73394"
                           zFract="0.55317641"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73341"
                           xFract="0.0198419"
                           y3="4.3824"
                           yFract="0.4940563"
                           z3="0.04872"
                           zFract="0.00182916"/>
                     <atom elementType="Cu"
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                           xFract="0.32329628"
                           y3="5.25067"
                           yFract="0.59194199"
                           z3="14.42217"
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                           y3="7.45136"
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                           z3="14.45799"
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                           y3="6.52321"
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                           y3="6.5170"
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                           z3="2.11235"
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                           xFract="0.03456945"
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                           yFract="0.72456179"
                           z3="0.12696"
                           zFract="0.00476663"/>
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                           y3="7.47731"
                           yFract="0.84296553"
                           z3="14.42459"
                           zFract="0.54156206"/>
                     <atom elementType="Cu"
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                           z3="14.6716"
                           zFract="0.55083589"/>
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                           xFract="0.53044423"
                           y3="8.6779"
                           yFract="0.9783158"
                           z3="26.48341"
                           zFract="0.99430279"/>
                     <atom elementType="Cu"
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                           xFract="0.81467725"
                           y3="0.81846"
                           yFract="0.09227029"
                           z3="14.59906"
                           zFract="0.54811242"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.07679"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.2896"
                           xFract="0.02960888"
                           y3="8.63658"
                           yFract="0.97365753"
                           z3="0.0468"
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                     <atom elementType="Cu"
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                           x3="3.76989"
                           xFract="0.32504128"
                           y3="0.76325"
                           yFract="0.08604611"
                           z3="14.77163"
                           zFract="0.55459146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08667"
                           xFract="0.32808572"
                           y3="2.98997"
                           yFract="0.33707866"
                           z3="14.60294"
                           zFract="0.5482581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76208"
                           xFract="0.2540479"
                           y3="2.00918"
                           yFract="0.22650786"
                           z3="12.68406"
                           zFract="0.47621497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63171"
                           xFract="0.25057988"
                           y3="8.7731"
                           yFract="0.98904831"
                           z3="12.60352"
                           zFract="0.47319114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.34986"
                           xFract="0.99200168"
                           y3="2.05994"
                           yFract="0.23223036"
                           z3="12.56381"
                           zFract="0.47170026"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07399"
                           xFract="0.00037871"
                           y3="8.78169"
                           yFract="0.99001672"
                           z3="12.41758"
                           zFract="0.46621014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.26127"
                           xFract="0.40831784"
                           y3="3.60108"
                           yFract="0.40597304"
                           z3="10.32594"
                           zFract="0.38768085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.94054"
                           xFract="0.39862467"
                           y3="1.48547"
                           yFract="0.16746664"
                           z3="10.4855"
                           zFract="0.39367143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74117"
                           xFract="0.16661867"
                           y3="3.5240"
                           yFract="0.39728332"
                           z3="10.57405"
                           zFract="0.39699598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47054"
                           xFract="0.16930429"
                           y3="1.27556"
                           yFract="0.14380213"
                           z3="10.59563"
                           zFract="0.39780619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.56507"
                           xFract="0.43247202"
                           y3="3.69877"
                           yFract="0.41698627"
                           z3="4.13977"
                           zFract="0.15542503"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16397"
                           xFract="0.40665219"
                           y3="1.73005"
                           yFract="0.19503973"
                           z3="4.15431"
                           zFract="0.15597093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86471"
                           xFract="0.16470483"
                           y3="3.77193"
                           yFract="0.42523407"
                           z3="4.18658"
                           zFract="0.15718248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69702"
                           xFract="0.17549154"
                           y3="1.55807"
                           yFract="0.17565131"
                           z3="4.29189"
                           zFract="0.16113628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4784"
                           xFract="0.10298048"
                           y3="0.73374"
                           yFract="0.08271926"
                           z3="2.01297"
                           zFract="0.07557568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70871"
                           xFract="0.09659054"
                           y3="2.97806"
                           yFract="0.33573597"
                           z3="2.13793"
                           zFract="0.08026722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9232"
                           xFract="0.3408853"
                           y3="0.74771"
                           yFract="0.08429419"
                           z3="2.08787"
                           zFract="0.07838775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1726"
                           xFract="0.33420535"
                           y3="3.03024"
                           yFract="0.34161856"
                           z3="2.02122"
                           zFract="0.07588542"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04927"
                           xFract="0.28929088"
                           y3="1.88138"
                           yFract="0.21210014"
                           z3="0.02938"
                           zFract="0.00110305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.83949"
                           xFract="0.27365622"
                           y3="8.7236"
                           yFract="0.98346786"
                           z3="26.55713"
                           zFract="0.99707056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52867"
                           xFract="0.02614946"
                           y3="2.18383"
                           yFract="0.24619728"
                           z3="26.44025"
                           zFract="0.99268237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.32523"
                           xFract="0.05078645"
                           y3="3.12644"
                           yFract="0.35246381"
                           z3="14.74131"
                           zFract="0.55345311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21101"
                           xFract="0.07271056"
                           y3="0.80761"
                           yFract="0.0910471"
                           z3="14.7197"
                           zFract="0.55264178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72465"
                           xFract="0.01856726"
                           y3="4.38984"
                           yFract="0.49489506"
                           z3="0.0478"
                           zFract="0.00179462"/>
                     <atom elementType="Cu"
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                           x3="6.34728"
                           xFract="0.32356502"
                           y3="5.25361"
                           yFract="0.59227344"
                           z3="14.42368"
                           zFract="0.54152789"/>
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                           id="a35"
                           x3="7.52461"
                           xFract="0.31502103"
                           y3="7.44438"
                           yFract="0.83925311"
                           z3="14.46648"
                           zFract="0.54313479"/>
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                           id="a36"
                           x3="6.36398"
                           xFract="0.2536377"
                           y3="6.52308"
                           yFract="0.735389"
                           z3="12.48203"
                           zFract="0.46862988"/>
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                           id="a37"
                           x3="4.96256"
                           xFract="0.24102415"
                           y3="4.31952"
                           yFract="0.48696743"
                           z3="12.55724"
                           zFract="0.47145359"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.96851"
                           xFract="0.99608471"
                           y3="6.52314"
                           yFract="0.73539577"
                           z3="12.3807"
                           zFract="0.46482551"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68429"
                           xFract="0.99447628"
                           y3="4.32734"
                           yFract="0.48784903"
                           z3="12.62837"
                           zFract="0.47412412"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.85676"
                           xFract="0.41073212"
                           y3="8.05377"
                           yFract="0.90795359"
                           z3="10.30654"
                           zFract="0.38695249"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.56469"
                           xFract="0.41160465"
                           y3="5.80036"
                           yFract="0.6539121"
                           z3="10.41206"
                           zFract="0.39091417"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.48191"
                           xFract="0.18407484"
                           y3="7.96142"
                           yFract="0.89754238"
                           z3="10.39972"
                           zFract="0.39045087"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.98863"
                           xFract="0.16246738"
                           y3="5.75831"
                           yFract="0.64917154"
                           z3="10.34383"
                           zFract="0.38835252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.00209"
                           xFract="0.41480072"
                           y3="8.23331"
                           yFract="0.9281943"
                           z3="4.20277"
                           zFract="0.15779033"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.75063"
                           xFract="0.41645612"
                           y3="6.03635"
                           yFract="0.68051678"
                           z3="4.10261"
                           zFract="0.15402988"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.43662"
                           xFract="0.16722217"
                           y3="8.18195"
                           yFract="0.92240415"
                           z3="4.2005"
                           zFract="0.1577051"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.18152"
                           xFract="0.16753405"
                           y3="6.00252"
                           yFract="0.67670291"
                           z3="4.24428"
                           zFract="0.15934879"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.87917"
                           xFract="0.08438548"
                           y3="5.22188"
                           yFract="0.58869631"
                           z3="2.26135"
                           zFract="0.08490095"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.10632"
                           xFract="0.08098794"
                           y3="7.40764"
                           yFract="0.83511118"
                           z3="2.13489"
                           zFract="0.08015309"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.5328"
                           xFract="0.34558077"
                           y3="5.18437"
                           yFract="0.58446757"
                           z3="2.14741"
                           zFract="0.08062314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.83267"
                           xFract="0.34366035"
                           y3="7.46988"
                           yFract="0.84212789"
                           z3="2.10012"
                           zFract="0.07884767"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.72268"
                           xFract="0.29231852"
                           y3="6.45815"
                           yFract="0.72806903"
                           z3="0.0416"
                           zFract="0.00156185"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.37914"
                           xFract="0.28760109"
                           y3="4.21476"
                           yFract="0.47515716"
                           z3="26.44014"
                           zFract="0.99267824"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.06005"
                           xFract="0.03479853"
                           y3="6.41487"
                           yFract="0.72318979"
                           z3="0.12463"
                           zFract="0.00467915"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.97615"
                           xFract="0.06432431"
                           y3="7.4778"
                           yFract="0.84302077"
                           z3="14.42465"
                           zFract="0.54156431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.71374"
                           xFract="0.06634352"
                           y3="5.25542"
                           yFract="0.59247749"
                           z3="14.66131"
                           zFract="0.55044956"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.44306"
                           xFract="0.53059986"
                           y3="8.67481"
                           yFract="0.97796745"
                           z3="26.48235"
                           zFract="0.99426299"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.8248"
                           xFract="0.81528207"
                           y3="0.8215"
                           yFract="0.09261301"
                           z3="14.60157"
                           zFract="0.54820666"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.07303"
                           xFract="0.80729175"
                           y3="3.12525"
                           yFract="0.35232965"
                           z3="14.68244"
                           zFract="0.55124287"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.85051"
                           xFract="0.74191041"
                           y3="2.16768"
                           yFract="0.24437659"
                           z3="12.50797"
                           zFract="0.46960378"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.64327"
                           xFract="0.73613171"
                           y3="8.83945"
                           yFract="0.99652838"
                           z3="12.44432"
                           zFract="0.46721408"/>
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                           id="a70"
                           x3="6.32568"
                           xFract="0.49968068"
                           y3="2.09182"
                           yFract="0.2358244"
                           z3="12.41408"
                           zFract="0.46607874"/>
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                           id="a71"
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                           xFract="0.50480312"
                           y3="8.78596"
                           yFract="0.99049811"
                           z3="12.21096"
                           zFract="0.45845273"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.41023"
                           xFract="0.91757272"
                           y3="3.48491"
                           yFract="0.39287645"
                           z3="10.40198"
                           zFract="0.39053572"/>
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                           id="a73"
                           x3="10.26439"
                           xFract="0.9275159"
                           y3="1.32386"
                           yFract="0.1492473"
                           z3="10.36157"
                           zFract="0.38901856"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.80484"
                           xFract="0.65757718"
                           y3="3.58469"
                           yFract="0.40412529"
                           z3="10.3679"
                           zFract="0.38925621"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.67675"
                           xFract="0.67157628"
                           y3="1.38243"
                           yFract="0.15585028"
                           z3="10.39777"
                           zFract="0.39037766"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
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                     <atom elementType="Cu"
                           id="a81"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Cu"
                           id="a82"
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43257867"
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                           yFract="0.41707759"
                           z3="4.14626"
                           zFract="0.1556687"/>
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                           xFract="0.40624787"
                           y3="1.73847"
                           yFract="0.19598897"
                           z3="4.15238"
                           zFract="0.15589847"/>
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                           xFract="0.16571922"
                           y3="3.76857"
                           yFract="0.42485527"
                           z3="4.19077"
                           zFract="0.15733979"/>
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                           xFract="0.17511173"
                           y3="1.56053"
                           yFract="0.17592864"
                           z3="4.28225"
                           zFract="0.16077435"/>
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                           xFract="0.103168"
                           y3="0.73024"
                           yFract="0.08232468"
                           z3="2.00983"
                           zFract="0.07545779"/>
                     <atom elementType="Cu"
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                           xFract="0.09657578"
                           y3="2.97536"
                           yFract="0.33543158"
                           z3="2.13369"
                           zFract="0.08010803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91905"
                           xFract="0.34099082"
                           y3="0.73865"
                           yFract="0.08327279"
                           z3="2.09482"
                           zFract="0.07864868"/>
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                           id="a27"
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                           xFract="0.33524756"
                           y3="3.03231"
                           yFract="0.34185192"
                           z3="2.0258"
                           zFract="0.07605737"/>
                     <atom elementType="Cu"
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                           x3="4.04809"
                           xFract="0.28860804"
                           y3="1.89145"
                           yFract="0.21323539"
                           z3="0.02453"
                           zFract="0.00092096"/>
                     <atom elementType="Cu"
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                           xFract="0.27501347"
                           y3="8.71369"
                           yFract="0.98235064"
                           z3="26.56404"
                           zFract="0.99732999"/>
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                           xFract="0.02585843"
                           y3="2.19483"
                           yFract="0.24743738"
                           z3="26.44767"
                           zFract="0.99296095"/>
                     <atom elementType="Cu"
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                           xFract="0.0507447"
                           y3="3.12628"
                           yFract="0.35244577"
                           z3="14.71653"
                           zFract="0.55252276"/>
                     <atom elementType="Cu"
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                           xFract="0.07359033"
                           y3="0.79635"
                           yFract="0.08977769"
                           z3="14.70532"
                           zFract="0.55210189"/>
                     <atom elementType="Cu"
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                           xFract="0.01741857"
                           y3="4.39631"
                           yFract="0.49562447"
                           z3="0.04705"
                           zFract="0.00176646"/>
                     <atom elementType="Cu"
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                           xFract="0.32373607"
                           y3="5.25617"
                           yFract="0.59256205"
                           z3="14.42628"
                           zFract="0.54162551"/>
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                           xFract="0.31497419"
                           y3="7.43733"
                           yFract="0.83845832"
                           z3="14.47597"
                           zFract="0.54349109"/>
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                           xFract="0.25462171"
                           y3="6.52355"
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                     <atom elementType="Cu"
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                           xFract="0.24173384"
                           y3="4.32186"
                           yFract="0.48723124"
                           z3="12.55954"
                           zFract="0.47153994"/>
                     <atom elementType="Cu"
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                           xFract="0.99540198"
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                           yFract="0.73612856"
                           z3="12.39091"
                           zFract="0.46520884"/>
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                           xFract="0.99491363"
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                           yFract="0.48685131"
                           z3="12.6212"
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                           xFract="0.41143713"
                           y3="8.05117"
                           yFract="0.90766048"
                           z3="10.3120"
                           zFract="0.38715748"/>
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                           xFract="0.41189855"
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                           yFract="0.65393352"
                           z3="10.42404"
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                           xFract="0.18453685"
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                           yFract="0.8968761"
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                     <atom elementType="Cu"
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                           xFract="0.16291831"
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                           yFract="0.64952327"
                           z3="10.34648"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.41672651"
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                           xFract="0.16553675"
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                           xFract="0.34523377"
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                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.29691"
                           xFract="0.02987332"
                           y3="8.64455"
                           yFract="0.97455604"
                           z3="0.0486"
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                           y3="0.76387"
                           yFract="0.08611601"
                           z3="14.75855"
                           zFract="0.55410037"/>
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                           x3="5.08614"
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                           y3="2.99117"
                           yFract="0.33721394"
                           z3="14.58285"
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                     <atom elementType="Cu"
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                           x3="3.75804"
                           xFract="0.25372336"
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                           yFract="0.22636807"
                           z3="12.6548"
                           zFract="0.47511642"/>
                     <atom elementType="Cu"
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                           xFract="0.2502542"
                           y3="8.77938"
                           yFract="0.9897563"
                           z3="12.58738"
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                     <atom elementType="Cu"
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                           xFract="0.99179727"
                           y3="2.0596"
                           yFract="0.23219203"
                           z3="12.55118"
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                           x3="15.30366"
                           xFract="0.99798418"
                           y3="8.80199"
                           yFract="0.99230527"
                           z3="12.42093"
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                           xFract="0.41031489"
                           y3="3.59255"
                           yFract="0.4050114"
                           z3="10.33956"
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                           xFract="0.3981795"
                           y3="1.48831"
                           yFract="0.16778681"
                           z3="10.48027"
                           zFract="0.39347507"/>
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                           xFract="0.16774521"
                           y3="3.50133"
                           yFract="0.39472758"
                           z3="10.57538"
                           zFract="0.39704592"/>
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                           x3="2.46639"
                           xFract="0.16928017"
                           y3="1.2688"
                           yFract="0.14304003"
                           z3="10.57109"
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                           xFract="0.33333332"
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                           xFract="0.33333343"
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                           z3="8.36295"
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                           zFract="0.23548614"/>
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                           yFract="0.4173008"
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                           xFract="0.40591566"
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                           yFract="0.19677249"
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                           y3="3.76564"
                           yFract="0.42452496"
                           z3="4.1952"
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                           xFract="0.17468604"
                           y3="1.56247"
                           yFract="0.17614735"
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                           yFract="0.08228748"
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                           xFract="0.33629022"
                           y3="3.03458"
                           yFract="0.34210783"
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                           x3="4.04663"
                           xFract="0.28783135"
                           y3="1.9027"
                           yFract="0.21450368"
                           z3="0.01937"
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                           xFract="0.27635674"
                           y3="8.70382"
                           yFract="0.98123793"
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                           xFract="0.0255811"
                           y3="2.20505"
                           yFract="0.24858955"
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                           zFract="0.99325905"/>
                     <atom elementType="Cu"
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                           x3="2.32474"
                           xFract="0.05080062"
                           y3="3.12534"
                           yFract="0.3523398"
                           z3="14.69212"
                           zFract="0.5516063"/>
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                           x3="1.21567"
                           xFract="0.07441747"
                           y3="0.7854"
                           yFract="0.08854322"
                           z3="14.69088"
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                           x3="2.70932"
                           xFract="0.01639864"
                           y3="4.40176"
                           yFract="0.49623888"
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                           xFract="0.32380372"
                           y3="5.25833"
                           yFract="0.59280556"
                           z3="14.43001"
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                           xFract="0.31495563"
                           y3="7.43035"
                           yFract="0.83767142"
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                           xFract="0.25549236"
                           y3="6.52468"
                           yFract="0.73556938"
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                           xFract="0.24246159"
                           y3="4.32433"
                           yFract="0.48750969"
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                           xFract="0.99474921"
                           y3="6.53644"
                           yFract="0.73689516"
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                           zFract="0.46561582"/>
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                           xFract="0.99537945"
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                           xFract="0.41225819"
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                           yFract="0.9073403"
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                           xFract="0.41224586"
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                           yFract="0.65393014"
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                           zFract="0.39180435"/>
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                           xFract="0.18482483"
                           y3="7.95002"
                           yFract="0.89625718"
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                           xFract="0.16344302"
                           y3="5.7648"
                           yFract="0.6499032"
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                           xFract="0.08333344"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.33333355"
                           y3="5.17431"
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                           z3="8.36295"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.41381448"
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                           yFract="0.9286847"
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                           xFract="0.34487263"
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                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s4s8;s4s8s9;s4s9s10;s11;s10s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s22s23s24;s21s23s24s25;s20s21s22s25s26;s26s27;;;;s2s31;s25;s3;s5s34;s5s34s35;s3s4s8s10s34s36;s7;s6s38;s5;s8s36s40;s5s36s40s41;s8s10s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s58;s1s58s59;;s1s33s56s57;s34s35s36;s3s31s34s37s63;s29;;s66;s6s66s67;s7s38;s3s4s8s9s37s68;s5s40s69;s6s39;s6s68s72;s8s41s68s72;s8s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s58s86s87s88;s85s87s88s89;s84s85s89s90;;;s61s92;s3s34s66s67s68s70;s2s3s66s70s95;s61s92;s39s67;s38s69s98;s38s39s69s71s98;s6s39s67s68s72s74s98s100;s5s35s36s40s41s71s100s101;s34s36s41s68s70s74s95s101s102;s7s38s69;s38s39s72s100;s69s71s100s104;s41s72s74s100s101s102;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116;s52s53s112s114s117s118;s53s58s59s86s119;s52s59s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s93s121s122s123;s97;s65s97s125;s35s71s98s99s102;s34s35s67s95s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.30073"
                           xFract="0.03002024"
                           y3="8.64856"
                           yFract="0.97500811"
                           z3="0.04923"
                           zFract="0.00184831"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.74604"
                           xFract="0.3226575"
                           y3="0.76423"
                           yFract="0.08615659"
                           z3="14.75181"
                           zFract="0.55384733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.08453"
                           xFract="0.32779054"
                           y3="2.9915"
                           yFract="0.33725115"
                           z3="14.57341"
                           zFract="0.54714941"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75589"
                           xFract="0.25347962"
                           y3="2.00854"
                           yFract="0.22643571"
                           z3="12.6407"
                           zFract="0.47458704"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63227"
                           xFract="0.25011146"
                           y3="8.78238"
                           yFract="0.99009451"
                           z3="12.57892"
                           zFract="0.47226755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.34745"
                           xFract="0.99174666"
                           y3="2.06029"
                           yFract="0.23226982"
                           z3="12.54553"
                           zFract="0.47101395"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.29709"
                           xFract="0.99680949"
                           y3="8.81145"
                           yFract="0.99337176"
                           z3="12.4228"
                           zFract="0.46640613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.28506"
                           xFract="0.41133723"
                           y3="3.58872"
                           yFract="0.40457962"
                           z3="10.34782"
                           zFract="0.38850232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.93757"
                           xFract="0.39815376"
                           y3="1.48868"
                           yFract="0.16782853"
                           z3="10.4762"
                           zFract="0.39332227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73876"
                           xFract="0.1682796"
                           y3="3.49036"
                           yFract="0.39349086"
                           z3="10.57538"
                           zFract="0.39704592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46468"
                           xFract="0.16922651"
                           y3="1.26679"
                           yFract="0.14281343"
                           z3="10.55828"
                           zFract="0.39640391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.56804"
                           xFract="0.43242491"
                           y3="3.70475"
                           yFract="0.41766043"
                           z3="4.15878"
                           zFract="0.15613875"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1658"
                           xFract="0.40566122"
                           y3="1.7508"
                           yFract="0.19737901"
                           z3="4.14886"
                           zFract="0.15576631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89027"
                           xFract="0.16769185"
                           y3="3.76321"
                           yFract="0.42425101"
                           z3="4.19979"
                           zFract="0.15767844"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68735"
                           xFract="0.17421825"
                           y3="1.56391"
                           yFract="0.17630969"
                           z3="4.2608"
                           zFract="0.15996903"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4762"
                           xFract="0.10330231"
                           y3="0.72422"
                           yFract="0.08164601"
                           z3="2.00442"
                           zFract="0.07525467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70352"
                           xFract="0.0965607"
                           y3="2.9696"
                           yFract="0.33478222"
                           z3="2.12443"
                           zFract="0.07976037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91265"
                           xFract="0.34132536"
                           y3="0.72163"
                           yFract="0.08135402"
                           z3="2.10935"
                           zFract="0.0791942"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20846"
                           xFract="0.3373254"
                           y3="3.0370"
                           yFract="0.34238066"
                           z3="2.0341"
                           zFract="0.07636899"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04493"
                           xFract="0.2869743"
                           y3="1.91496"
                           yFract="0.21588583"
                           z3="0.01401"
                           zFract="0.000526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.86368"
                           xFract="0.27767744"
                           y3="8.69416"
                           yFract="0.9801489"
                           z3="26.57754"
                           zFract="0.99783684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53782"
                           xFract="0.02531736"
                           y3="2.21444"
                           yFract="0.24964815"
                           z3="26.4640"
                           zFract="0.99357405"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.32529"
                           xFract="0.05095296"
                           y3="3.12359"
                           yFract="0.35214251"
                           z3="14.66819"
                           zFract="0.55070787"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21744"
                           xFract="0.07518665"
                           y3="0.77482"
                           yFract="0.08735047"
                           z3="14.67643"
                           zFract="0.55101723"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70276"
                           xFract="0.01550959"
                           y3="4.40617"
                           yFract="0.49673605"
                           z3="0.04612"
                           zFract="0.00173155"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.35308"
                           xFract="0.32376997"
                           y3="5.26002"
                           yFract="0.59299608"
                           z3="14.43491"
                           zFract="0.54194952"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.51201"
                           xFract="0.31496331"
                           y3="7.42358"
                           yFract="0.8369082"
                           z3="14.49741"
                           zFract="0.54429604"/>
                     <atom elementType="Cu"
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                           xFract="0.25624056"
                           y3="6.52651"
                           yFract="0.73577569"
                           z3="12.5031"
                           zFract="0.46942094"/>
                     <atom elementType="Cu"
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                           x3="4.9891"
                           xFract="0.24319819"
                           y3="4.32692"
                           yFract="0.48780168"
                           z3="12.5628"
                           zFract="0.47166234"/>
                     <atom elementType="Cu"
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                           xFract="0.99413537"
                           y3="6.54345"
                           yFract="0.73768545"
                           z3="12.41307"
                           zFract="0.46604082"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68279"
                           xFract="0.99586699"
                           y3="4.30007"
                           yFract="0.48477471"
                           z3="12.60652"
                           zFract="0.47330378"/>
                     <atom elementType="Cu"
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                           xFract="0.41318707"
                           y3="8.04524"
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                           z3="10.3248"
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                           y3="5.80025"
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                     <atom elementType="Cu"
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                           xFract="0.18493792"
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                           yFract="0.89569124"
                           z3="10.40089"
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                     <atom elementType="Cu"
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                           xFract="0.1640266"
                           y3="5.76839"
                           yFract="0.65030792"
                           z3="10.35435"
                           zFract="0.38874749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
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               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.30461"
                           xFract="0.03017583"
                           y3="8.65252"
                           yFract="0.97545455"
                           z3="0.04969"
                           zFract="0.00186558"/>
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                           x3="3.73842"
                           xFract="0.32189156"
                           y3="0.76462"
                           yFract="0.08620056"
                           z3="14.74492"
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                     <atom elementType="Cu"
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                           x3="5.08205"
                           xFract="0.32754109"
                           y3="2.99163"
                           yFract="0.3372658"
                           z3="14.56443"
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                     <atom elementType="Cu"
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                           x3="3.75374"
                           xFract="0.25319418"
                           y3="2.00988"
                           yFract="0.22658677"
                           z3="12.62704"
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                           x3="7.6326"
                           xFract="0.2499881"
                           y3="8.78514"
                           yFract="0.99040566"
                           z3="12.57038"
                           zFract="0.47194692"/>
                     <atom elementType="Cu"
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                           x3="11.34804"
                           xFract="0.99172986"
                           y3="2.06161"
                           yFract="0.23241863"
                           z3="12.54034"
                           zFract="0.47081909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.29049"
                           xFract="0.99566964"
                           y3="8.82024"
                           yFract="0.99436271"
                           z3="12.42486"
                           zFract="0.46648347"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.29353"
                           xFract="0.41236316"
                           y3="3.58519"
                           yFract="0.40418166"
                           z3="10.35692"
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                     <atom elementType="Cu"
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                           x3="4.93854"
                           xFract="0.39827383"
                           y3="1.48823"
                           yFract="0.16777779"
                           z3="10.47131"
                           zFract="0.39313868"/>
                     <atom elementType="Cu"
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                           x3="3.73787"
                           xFract="0.16878232"
                           y3="3.4799"
                           yFract="0.39231164"
                           z3="10.57492"
                           zFract="0.39702865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4632"
                           xFract="0.16914797"
                           y3="1.26562"
                           yFract="0.14268153"
                           z3="10.54518"
                           zFract="0.39591208"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
                           x3="6.56785"
                           xFract="0.4321589"
                           y3="3.70914"
                           yFract="0.41815535"
                           z3="4.16477"
                           zFract="0.15636364"/>
                     <atom elementType="Cu"
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                           x3="5.16619"
                           xFract="0.40548735"
                           y3="1.75456"
                           yFract="0.1978029"
                           z3="4.14735"
                           zFract="0.15570962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89867"
                           xFract="0.16861737"
                           y3="3.76134"
                           yFract="0.42404019"
                           z3="4.20444"
                           zFract="0.15785303"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6827"
                           xFract="0.17371014"
                           y3="1.56487"
                           yFract="0.17641792"
                           z3="4.24924"
                           zFract="0.15953501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.4742"
                           xFract="0.10324515"
                           y3="0.72177"
                           yFract="0.0813698"
                           z3="2.00215"
                           zFract="0.07516945"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70204"
                           xFract="0.0965808"
                           y3="2.96668"
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                           z3="2.11951"
                           zFract="0.07957566"/>
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                           x3="3.91052"
                           xFract="0.34154919"
                           y3="0.71397"
                           yFract="0.08049046"
                           z3="2.11662"
                           zFract="0.07946715"/>
                     <atom elementType="Cu"
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                           x3="5.22038"
                           xFract="0.33834601"
                           y3="3.03954"
                           yFract="0.34266701"
                           z3="2.03779"
                           zFract="0.07650753"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04305"
                           xFract="0.28605177"
                           y3="1.92807"
                           yFract="0.2173638"
                           z3="0.00856"
                           zFract="0.00032138"/>
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                           x3="7.87152"
                           xFract="0.2789671"
                           y3="8.68486"
                           yFract="0.97910045"
                           z3="26.58392"
                           zFract="0.99807637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54021"
                           xFract="0.02507045"
                           y3="2.22296"
                           yFract="0.25060866"
                           z3="26.47278"
                           zFract="0.99390369"/>
                     <atom elementType="Cu"
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                           x3="2.32629"
                           xFract="0.0511949"
                           y3="3.12103"
                           yFract="0.3518539"
                           z3="14.64488"
                           zFract="0.54983271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21883"
                           xFract="0.07589506"
                           y3="0.76466"
                           yFract="0.08620507"
                           z3="14.66201"
                           zFract="0.55047584"/>
                     <atom elementType="Cu"
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                           x3="2.69693"
                           xFract="0.01475212"
                           y3="4.40951"
                           yFract="0.49711259"
                           z3="0.04592"
                           zFract="0.00172404"/>
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                           xFract="0.3236344"
                           y3="5.26123"
                           yFract="0.59313249"
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                           yFract="0.47412788"
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                           xFract="0.03550394"
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                           z3="0.1129"
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                     <atom elementType="Cu"
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                           zFract="0.54173214"/>
                     <atom elementType="Cu"
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                           x3="3.69872"
                           xFract="0.06489624"
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                           yFract="0.59243916"
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                           y3="8.65486"
                           yFract="0.97571835"
                           z3="26.48343"
                           zFract="0.99430354"/>
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                           xFract="0.8179148"
                           y3="0.83164"
                           yFract="0.09375616"
                           z3="14.60821"
                           zFract="0.54845596"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.05729"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.30851"
                           xFract="0.03033789"
                           y3="8.6564"
                           yFract="0.97589197"
                           z3="0.0500"
                           zFract="0.00187722"/>
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                           id="a2"
                           x3="3.73105"
                           xFract="0.32114777"
                           y3="0.76505"
                           yFract="0.08624904"
                           z3="14.73786"
                           zFract="0.55332358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.07873"
                           xFract="0.32722202"
                           y3="2.99154"
                           yFract="0.33725566"
                           z3="14.55591"
                           zFract="0.54649238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75161"
                           xFract="0.25287236"
                           y3="2.0119"
                           yFract="0.2268145"
                           z3="12.61388"
                           zFract="0.4735801"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63301"
                           xFract="0.24989059"
                           y3="8.78758"
                           yFract="0.99068074"
                           z3="12.56184"
                           zFract="0.47162629"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.34936"
                           xFract="0.99174712"
                           y3="2.06359"
                           yFract="0.23264185"
                           z3="12.5356"
                           zFract="0.47064113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.28394"
                           xFract="0.99457864"
                           y3="8.82825"
                           yFract="0.99526573"
                           z3="12.42716"
                           zFract="0.46656982"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.30215"
                           xFract="0.41338513"
                           y3="3.58199"
                           yFract="0.4038209"
                           z3="10.36673"
                           zFract="0.38921229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.94057"
                           xFract="0.39854699"
                           y3="1.4869"
                           yFract="0.16762786"
                           z3="10.4657"
                           zFract="0.39292805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73699"
                           xFract="0.16924881"
                           y3="3.4701"
                           yFract="0.39120682"
                           z3="10.5740"
                           zFract="0.39699411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46197"
                           xFract="0.16905043"
                           y3="1.26522"
                           yFract="0.14263644"
                           z3="10.53182"
                           zFract="0.39541048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.56705"
                           xFract="0.43176795"
                           y3="3.71469"
                           yFract="0.41878103"
                           z3="4.17056"
                           zFract="0.15658102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16647"
                           xFract="0.40539631"
                           y3="1.75666"
                           yFract="0.19803965"
                           z3="4.14602"
                           zFract="0.15565968"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9068"
                           xFract="0.16948159"
                           y3="3.76009"
                           yFract="0.42389927"
                           z3="4.20906"
                           zFract="0.15802648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67742"
                           xFract="0.17316476"
                           y3="1.5654"
                           yFract="0.17647767"
                           z3="4.23729"
                           zFract="0.15908636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.47157"
                           xFract="0.10310111"
                           y3="0.71977"
                           yFract="0.08114433"
                           z3="2.00016"
                           zFract="0.07509474"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70089"
                           xFract="0.09663086"
                           y3="2.9638"
                           yFract="0.33412835"
                           z3="2.11447"
                           zFract="0.07938643"/>
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                           id="a26"
                           x3="3.90915"
                           xFract="0.34180606"
                           y3="0.70704"
                           yFract="0.07970919"
                           z3="2.12371"
                           zFract="0.07973334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23214"
                           xFract="0.33934648"
                           y3="3.04216"
                           yFract="0.34296238"
                           z3="2.04116"
                           zFract="0.07663405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04102"
                           xFract="0.28507626"
                           y3="1.94186"
                           yFract="0.21891844"
                           z3="0.00314"
                           zFract="0.00011789"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.87928"
                           xFract="0.28021908"
                           y3="8.67609"
                           yFract="0.97811175"
                           z3="26.58991"
                           zFract="0.99830126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54226"
                           xFract="0.02484163"
                           y3="2.23057"
                           yFract="0.25146659"
                           z3="26.4819"
                           zFract="0.9942461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.32771"
                           xFract="0.05152462"
                           y3="3.11764"
                           yFract="0.35147172"
                           z3="14.62227"
                           zFract="0.54898383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21983"
                           xFract="0.0765389"
                           y3="0.75497"
                           yFract="0.08511265"
                           z3="14.64767"
                           zFract="0.54993746"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6918"
                           xFract="0.01412274"
                           y3="4.41179"
                           yFract="0.49736963"
                           z3="0.04588"
                           zFract="0.00172254"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.3504"
                           xFract="0.32340121"
                           y3="5.26192"
                           yFract="0.59321028"
                           z3="14.44814"
                           zFract="0.54244623"/>
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                           id="a35"
                           x3="7.50574"
                           xFract="0.31505125"
                           y3="7.41116"
                           yFract="0.83550801"
                           z3="14.52121"
                           zFract="0.5451896"/>
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                           id="a36"
                           x3="6.40727"
                           xFract="0.25733661"
                           y3="6.53244"
                           yFract="0.73644422"
                           z3="12.51113"
                           zFract="0.46972242"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.00736"
                           xFract="0.24466192"
                           y3="4.33258"
                           yFract="0.48843977"
                           z3="12.56388"
                           zFract="0.47170289"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.95735"
                           xFract="0.99304084"
                           y3="6.55781"
                           yFract="0.73930434"
                           z3="12.43645"
                           zFract="0.46691861"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68241"
                           xFract="0.99687496"
                           y3="4.28153"
                           yFract="0.48268457"
                           z3="12.59122"
                           zFract="0.47272935"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.89488"
                           xFract="0.41532307"
                           y3="8.03835"
                           yFract="0.90621519"
                           z3="10.33953"
                           zFract="0.38819108"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.58444"
                           xFract="0.41361181"
                           y3="5.79896"
                           yFract="0.65375427"
                           z3="10.46836"
                           zFract="0.39302792"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.47361"
                           xFract="0.18467369"
                           y3="7.93642"
                           yFract="0.89472397"
                           z3="10.40403"
                           zFract="0.39061269"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.02805"
                           xFract="0.16531101"
                           y3="5.77614"
                           yFract="0.65118163"
                           z3="10.36544"
                           zFract="0.38916385"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.98196"
                           xFract="0.41214092"
                           y3="8.24563"
                           yFract="0.92958321"
                           z3="4.17835"
                           zFract="0.15687349"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.73882"
                           xFract="0.41774777"
                           y3="5.99298"
                           yFract="0.6756274"
                           z3="4.1550"
                           zFract="0.15599683"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.38274"
                           xFract="0.15913372"
                           y3="8.23212"
                           yFract="0.92806014"
                           z3="4.1979"
                           zFract="0.15760749"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.15058"
                           xFract="0.1639406"
                           y3="6.01268"
                           yFract="0.67784831"
                           z3="4.22989"
                           zFract="0.15880853"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.89731"
                           xFract="0.08526986"
                           y3="5.23761"
                           yFract="0.59046966"
                           z3="2.24394"
                           zFract="0.0842473"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.06025"
                           xFract="0.07651368"
                           y3="7.40722"
                           yFract="0.83506383"
                           z3="2.13868"
                           zFract="0.08029538"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.51726"
                           xFract="0.3437214"
                           y3="5.19044"
                           yFract="0.58515188"
                           z3="2.15544"
                           zFract="0.08092462"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.77947"
                           xFract="0.33584404"
                           y3="7.5164"
                           yFract="0.84737239"
                           z3="2.04148"
                           zFract="0.07664607"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.75666"
                           xFract="0.29411188"
                           y3="6.48519"
                           yFract="0.73111742"
                           z3="0.0351"
                           zFract="0.00131781"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.37969"
                           xFract="0.28826638"
                           y3="4.20391"
                           yFract="0.47393397"
                           z3="26.4655"
                           zFract="0.99363037"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.04037"
                           xFract="0.03562"
                           y3="6.36621"
                           yFract="0.71770404"
                           z3="0.10935"
                           zFract="0.00410548"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.9835"
                           xFract="0.06515352"
                           y3="7.47582"
                           yFract="0.84279755"
                           z3="14.43124"
                           zFract="0.54181173"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.69625"
                           xFract="0.06472216"
                           y3="5.25389"
                           yFract="0.59230501"
                           z3="14.60839"
                           zFract="0.54846271"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.4342"
                           xFract="0.53120266"
                           y3="8.64877"
                           yFract="0.97503179"
                           z3="26.48502"
                           zFract="0.99436323"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.86584"
                           xFract="0.81860291"
                           y3="0.83367"
                           yFract="0.09398501"
                           z3="14.60913"
                           zFract="0.5484905"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.05341"
                           xFract="0.80469865"
                           y3="3.13727"
                           yFract="0.35368474"
                           z3="14.66283"
                           zFract="0.55050663"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.90055"
                           xFract="0.74937593"
                           y3="2.12191"
                           yFract="0.23921664"
                           z3="12.49458"
                           zFract="0.46910106"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.69667"
                           xFract="0.74283567"
                           y3="8.81301"
                           yFract="0.99354763"
                           z3="12.47883"
                           zFract="0.46850974"/>
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                           id="a70"
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                           xFract="0.50148185"
                           y3="2.11427"
                           yFract="0.23835533"
                           z3="12.44357"
                           zFract="0.46718592"/>
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                           x3="10.26266"
                           xFract="0.50874634"
                           y3="8.75004"
                           yFract="0.98644861"
                           z3="12.22259"
                           zFract="0.45888937"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.43992"
                           xFract="0.92161966"
                           y3="3.46454"
                           yFract="0.39058001"
                           z3="10.38183"
                           zFract="0.38977921"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.24067"
                           xFract="0.92727215"
                           y3="1.2871"
                           yFract="0.14510311"
                           z3="10.42189"
                           zFract="0.39128323"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.82116"
                           xFract="0.65866549"
                           y3="3.59365"
                           yFract="0.40513541"
                           z3="10.38193"
                           zFract="0.38978296"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.68213"
                           xFract="0.67347636"
                           y3="1.35804"
                           yFract="0.15310063"
                           z3="10.38981"
                           zFract="0.39007881"/>
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                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
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                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                     <atom elementType="Cu"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43125544"
                           y3="3.72134"
                           yFract="0.41953073"
                           z3="4.17616"
                           zFract="0.15679127"/>
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                           xFract="0.40539078"
                           y3="1.75707"
                           yFract="0.19808587"
                           z3="4.14491"
                           zFract="0.15561801"/>
                     <atom elementType="Cu"
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                           xFract="0.17027416"
                           y3="3.75947"
                           yFract="0.42382937"
                           z3="4.21357"
                           zFract="0.15819581"/>
                     <atom elementType="Cu"
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                           xFract="0.17258377"
                           y3="1.56554"
                           yFract="0.17649345"
                           z3="4.22506"
                           zFract="0.15862719"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.10287313"
                           y3="0.71822"
                           yFract="0.08096959"
                           z3="1.99845"
                           zFract="0.07503053"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.09672215"
                           y3="2.96102"
                           yFract="0.33381494"
                           z3="2.10935"
                           zFract="0.0791942"/>
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                           id="a26"
                           x3="3.90856"
                           xFract="0.34209174"
                           y3="0.70095"
                           yFract="0.07902263"
                           z3="2.13048"
                           zFract="0.07998752"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.34032199"
                           y3="3.04479"
                           yFract="0.34325887"
                           z3="2.04421"
                           zFract="0.07674856"/>
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                           xFract="0.28406095"
                           y3="1.9562"
                           yFract="0.22053508"
                           z3="26.6330"
                           zFract="0.99991905"/>
                     <atom elementType="Cu"
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                           x3="7.88694"
                           xFract="0.28142296"
                           y3="8.6680"
                           yFract="0.97719971"
                           z3="26.59541"
                           zFract="0.99850776"/>
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                           id="a30"
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                           xFract="0.02463219"
                           y3="2.23723"
                           yFract="0.25221741"
                           z3="26.4913"
                           zFract="0.99459901"/>
                     <atom elementType="Cu"
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                           xFract="0.05193726"
                           y3="3.11342"
                           yFract="0.35099598"
                           z3="14.6005"
                           zFract="0.54816649"/>
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                           xFract="0.07711802"
                           y3="0.74577"
                           yFract="0.08407548"
                           z3="14.63345"
                           zFract="0.54940357"/>
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                           xFract="0.01361879"
                           y3="4.41304"
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                           z3="0.04601"
                           zFract="0.00172742"/>
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                           xFract="0.32307474"
                           y3="5.2621"
                           yFract="0.59323057"
                           z3="14.45641"
                           zFract="0.54275672"/>
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                           xFract="0.31513128"
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                           z3="14.53367"
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                           xFract="0.25767609"
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                           yFract="0.73690757"
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                           xFract="0.24537229"
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                           yFract="0.48878813"
                           z3="12.56348"
                           zFract="0.47168787"/>
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                           xFract="0.99256973"
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                           yFract="0.74011379"
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                           zFract="0.46736013"/>
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                           xFract="0.9973796"
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                           yFract="0.48167333"
                           z3="12.58323"
                           zFract="0.47242937"/>
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                           xFract="0.4165041"
                           y3="8.03458"
                           yFract="0.90579018"
                           z3="10.34739"
                           zFract="0.38848618"/>
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                           xFract="0.41416944"
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                           z3="10.47802"
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                           xFract="0.18431211"
                           y3="7.93291"
                           yFract="0.89432826"
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                           xFract="0.16598665"
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                           z3="10.37208"
                           zFract="0.38941315"/>
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           xFract="0.16348962"
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                           xFract="0.08563235"
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                           xFract="0.53125031"
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                     <bond atomRefs2="a127 a128" order="S"/>
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
                  <atomArray>
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                           x3="5.31627"
                           xFract="0.03067671"
                           y3="8.66383"
                           yFract="0.9767296"
                           z3="0.05019"
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                     <atom elementType="Cu"
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                           y3="0.76603"
                           yFract="0.08635952"
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                           xFract="0.32639751"
                           y3="2.9907"
                           yFract="0.33716096"
                           z3="14.54037"
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                     <atom elementType="Cu"
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                           x3="3.74765"
                           xFract="0.25215654"
                           y3="2.01774"
                           yFract="0.22747288"
                           z3="12.58925"
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                     <atom elementType="Cu"
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                           xFract="0.24978192"
                           y3="8.79124"
                           yFract="0.99109335"
                           z3="12.54512"
                           zFract="0.47099855"/>
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                           xFract="0.99188093"
                           y3="2.06953"
                           yFract="0.2333115"
                           z3="12.52739"
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                     <atom elementType="Cu"
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                           x3="15.27134"
                           xFract="0.99260722"
                           y3="8.8414"
                           yFract="0.99674822"
                           z3="12.43271"
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                           x3="6.31953"
                           xFract="0.41538637"
                           y3="3.57659"
                           yFract="0.40321213"
                           z3="10.38809"
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                           xFract="0.39957976"
                           y3="1.48143"
                           yFract="0.16701119"
                           z3="10.45277"
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                           xFract="0.17004526"
                           y3="3.45313"
                           yFract="0.38929368"
                           z3="10.57072"
                           zFract="0.39687096"/>
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                           x3="2.4602"
                           xFract="0.16880998"
                           y3="1.26642"
                           yFract="0.14277172"
                           z3="10.50459"
                           zFract="0.39438815"/>
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                           y3="0.73919"
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                           xFract="0.33333343"
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                           zFract="0.23548614"/>
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                           y3="3.72901"
                           yFract="0.42039542"
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                           xFract="0.40547002"
                           y3="1.75582"
                           yFract="0.19794495"
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                           xFract="0.17098519"
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                           yFract="0.42383275"
                           z3="4.21791"
                           zFract="0.15835875"/>
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                           xFract="0.17196824"
                           y3="1.56534"
                           yFract="0.1764709"
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                           xFract="0.0968612"
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                           x3="3.90877"
                           xFract="0.34240423"
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                           yFract="0.07843865"
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                           zFract="0.08022555"/>
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                           x3="5.25485"
                           xFract="0.34126835"
                           y3="3.0474"
                           yFract="0.34355312"
                           z3="2.04695"
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                           x3="4.03673"
                           xFract="0.28301879"
                           y3="1.97093"
                           yFract="0.22219569"
                           z3="26.62789"
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                           x3="7.8945"
                           xFract="0.2825703"
                           y3="8.66074"
                           yFract="0.97638124"
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                           xFract="0.02444424"
                           y3="2.24292"
                           yFract="0.25285888"
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                           zFract="0.99496019"/>
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                           x3="2.33163"
                           xFract="0.05242931"
                           y3="3.10838"
                           yFract="0.35042778"
                           z3="14.57966"
                           zFract="0.54738406"/>
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                           x3="1.22069"
                           xFract="0.07763017"
                           y3="0.7371"
                           yFract="0.08309805"
                           z3="14.61939"
                           zFract="0.5488757"/>
                     <atom elementType="Cu"
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                           xFract="0.01323272"
                           y3="4.41329"
                           yFract="0.49753873"
                           z3="0.04629"
                           zFract="0.00173793"/>
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                           x3="6.34272"
                           xFract="0.32266098"
                           y3="5.26175"
                           yFract="0.59319111"
                           z3="14.4657"
                           zFract="0.54310551"/>
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                           xFract="0.31523385"
                           y3="7.40075"
                           yFract="0.83433442"
                           z3="14.54639"
                           zFract="0.54613496"/>
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                           x3="6.41795"
                           xFract="0.25787371"
                           y3="6.54141"
                           yFract="0.73745546"
                           z3="12.51483"
                           zFract="0.46986133"/>
                     <atom elementType="Cu"
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                           x3="5.02534"
                           xFract="0.24605829"
                           y3="4.33895"
                           yFract="0.4891579"
                           z3="12.56241"
                           zFract="0.4716477"/>
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                           x3="13.9565"
                           xFract="0.9921546"
                           y3="6.57206"
                           yFract="0.74091084"
                           z3="12.4598"
                           zFract="0.46779527"/>
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                           xFract="0.99787455"
                           y3="4.26397"
                           yFract="0.48070492"
                           z3="12.57496"
                           zFract="0.47211888"/>
                     <atom elementType="Cu"
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                           xFract="0.41774285"
                           y3="8.0306"
                           yFract="0.90534149"
                           z3="10.35545"
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                           xFract="0.41477546"
                           y3="5.79678"
                           yFract="0.65350851"
                           z3="10.48693"
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                           xFract="0.18381325"
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                           yFract="0.89399231"
                           z3="10.40885"
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                     <atom elementType="Cu"
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                           xFract="0.16666697"
                           y3="5.78437"
                           yFract="0.65210945"
                           z3="10.37938"
                           zFract="0.38968722"/>
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                     <atom elementType="Cu"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           y3="8.25125"
                           yFract="0.93021679"
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                           xFract="0.41808538"
                           y3="5.97717"
                           yFract="0.67384504"
                           z3="4.1783"
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                           xFract="0.15631948"
                           y3="8.25054"
                           yFract="0.93013675"
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                           xFract="0.16313082"
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                           xFract="0.08603374"
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                           yFract="0.5907188"
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                           y3="7.40681"
                           yFract="0.8350176"
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                           xFract="0.34291392"
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                           xFract="0.33315418"
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                           yFract="0.84850314"
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                           xFract="0.28823104"
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                           xFract="0.0656472"
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                     <bond atomRefs2="a103 a128" order="S"/>
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                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a108 a110" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
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                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
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                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s4s8;s4s8s9;s4s9s10;s11;s10s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25;;;s28;s4;s2s31;s25;s3;s5s34;s5s34s35;s3s4s8s10s34s36;s7;s6s38;s5;s8s36s40;s5s36s40s41;s8s10s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s58;s1s58s59;s28;s1s33s56s57;s34s35s36;s3s31s34s37s63;s29;;s66;s6s66s67;s7s38;s3s4s8s9s37s68;s5s40s69;s6s39;s6s68s72;s8s41s68s72;s8s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s84s85s89s90;;;s27s88;s3s34s66s67s68s70;s2s3s66s70s95;s61s92;s39s67;s38s69s98;s38s39s69s71s98;s6s39s67s68s74s98s100;s5s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s95s101s102;s7s38s69;s38s39s72s100;s69s71s100s104s105;s41s72s74s100s101s102s105;s41s46s47s74s77s79s107;s40s47s106s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s112s114s117s118;s53s58s59s86s119;s52s59s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s93s121s122s123;s97;s29s65s97s125;s35s71s98s99s102;s34s35s67s95s98s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.32007"
                           xFract="0.03084929"
                           y3="8.66735"
                           yFract="0.97712643"
                           z3="0.05008"
                           zFract="0.00188022"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.71076"
                           xFract="0.31908168"
                           y3="0.76656"
                           yFract="0.08641927"
                           z3="14.71556"
                           zFract="0.55248634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06429"
                           xFract="0.32590239"
                           y3="2.98994"
                           yFract="0.33707528"
                           z3="14.53337"
                           zFract="0.54564614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74589"
                           xFract="0.2517784"
                           y3="2.0214"
                           yFract="0.2278855"
                           z3="12.57784"
                           zFract="0.472227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6346"
                           xFract="0.2497747"
                           y3="8.79239"
                           yFract="0.991223"
                           z3="12.53704"
                           zFract="0.47069519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.35761"
                           xFract="0.99199624"
                           y3="2.07346"
                           yFract="0.23375456"
                           z3="12.52389"
                           zFract="0.47020149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.26546"
                           xFract="0.99175356"
                           y3="8.84636"
                           yFract="0.99730739"
                           z3="12.43605"
                           zFract="0.46690359"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.32816"
                           xFract="0.41635295"
                           y3="3.57439"
                           yFract="0.40296411"
                           z3="10.3994"
                           zFract="0.39043886"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.95339"
                           xFract="0.40034316"
                           y3="1.47724"
                           yFract="0.16653882"
                           z3="10.44569"
                           zFract="0.39217679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73468"
                           xFract="0.17037104"
                           y3="3.44619"
                           yFract="0.38851129"
                           z3="10.56833"
                           zFract="0.39678123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45966"
                           xFract="0.16867665"
                           y3="1.26785"
                           yFract="0.14293293"
                           z3="10.49085"
                           zFract="0.39387229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.5610"
                           xFract="0.42988757"
                           y3="3.73757"
                           yFract="0.42136044"
                           z3="4.1867"
                           zFract="0.15718699"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16675"
                           xFract="0.40563278"
                           y3="1.75295"
                           yFract="0.19762139"
                           z3="4.14343"
                           zFract="0.15556244"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92864"
                           xFract="0.1716105"
                           y3="3.76015"
                           yFract="0.42390603"
                           z3="4.2220"
                           zFract="0.15851231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65822"
                           xFract="0.17132009"
                           y3="1.56487"
                           yFract="0.17641792"
                           z3="4.20022"
                           zFract="0.15769459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.46017"
                           xFract="0.10216566"
                           y3="0.71662"
                           yFract="0.08078921"
                           z3="1.99583"
                           zFract="0.07493217"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70068"
                           xFract="0.09705454"
                           y3="2.95592"
                           yFract="0.33323998"
                           z3="2.09912"
                           zFract="0.07881013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.90974"
                           xFract="0.34273568"
                           y3="0.69157"
                           yFract="0.07796516"
                           z3="2.14262"
                           zFract="0.08044331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26569"
                           xFract="0.34218408"
                           y3="3.04993"
                           yFract="0.34383834"
                           z3="2.0494"
                           zFract="0.07694342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03455"
                           xFract="0.28195986"
                           y3="1.98594"
                           yFract="0.22388786"
                           z3="26.62303"
                           zFract="0.99954473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.90198"
                           xFract="0.28365571"
                           y3="8.65444"
                           yFract="0.975671"
                           z3="26.60459"
                           zFract="0.99885241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54633"
                           xFract="0.02427792"
                           y3="2.24762"
                           yFract="0.25338874"
                           z3="26.5107"
                           zFract="0.99532737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.33404"
                           xFract="0.05299605"
                           y3="3.1025"
                           yFract="0.34976489"
                           z3="14.55986"
                           zFract="0.54664069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22055"
                           xFract="0.07807421"
                           y3="0.72898"
                           yFract="0.08218263"
                           z3="14.60553"
                           zFract="0.54835534"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68036"
                           xFract="0.0129596"
                           y3="4.41261"
                           yFract="0.49746207"
                           z3="0.04671"
                           zFract="0.0017537"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.33717"
                           xFract="0.32216759"
                           y3="5.26089"
                           yFract="0.59309416"
                           z3="14.47593"
                           zFract="0.54348959"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.50038"
                           xFract="0.31535937"
                           y3="7.39641"
                           yFract="0.83384515"
                           z3="14.55926"
                           zFract="0.54661816"/>
                     <atom elementType="Cu"
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                           x3="6.42176"
                           xFract="0.25793172"
                           y3="6.54698"
                           yFract="0.73808341"
                           z3="12.51532"
                           zFract="0.46987973"/>
                     <atom elementType="Cu"
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                           x3="5.03407"
                           xFract="0.2467139"
                           y3="4.34244"
                           yFract="0.48955135"
                           z3="12.56066"
                           zFract="0.47158199"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.95684"
                           xFract="0.99179999"
                           y3="6.57894"
                           yFract="0.74168646"
                           z3="12.47108"
                           zFract="0.46821877"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68274"
                           xFract="0.99835189"
                           y3="4.2559"
                           yFract="0.47979514"
                           z3="12.56636"
                           zFract="0.471796"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.92593"
                           xFract="0.41902591"
                           y3="8.02644"
                           yFract="0.9048725"
                           z3="10.36364"
                           zFract="0.38909627"/>
                     <atom elementType="Cu"
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                           xFract="0.41542578"
                           y3="5.79541"
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                           z3="10.49502"
                           zFract="0.39402885"/>
                     <atom elementType="Cu"
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                           xFract="0.18318967"
                           y3="7.9275"
                           yFract="0.89371836"
                           z3="10.41178"
                           zFract="0.39090366"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.05605"
                           xFract="0.16734407"
                           y3="5.78857"
                           yFract="0.65258294"
                           z3="10.38727"
                           zFract="0.38998345"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.08646498"
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                           yFract="0.59072331"
                           z3="2.22847"
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                           xFract="0.07508944"
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                           yFract="0.83499506"
                           z3="2.14147"
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                           y3="5.19396"
                           yFract="0.58554871"
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                           xFract="0.33195413"
                           y3="7.5291"
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                           zFract="0.07567592"/>
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                           z3="8.36295"
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                           yFract="0.24999988"
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                           xFract="0.75000032"
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                           zFract="0.23548614"/>
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s4s8;s4s8s9;s4s9s10;s11;s10s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25;;;s28;s4;s2s31;s25;s3;s5s34;s5s34s35;s3s4s8s10s34s36;s7;s6s38;s5;s8s36s40;s5s36s40s41;s8s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s53s54s58;s1s58s59;s28;s1s33s56s57;s34s35s36;s3s31s34s37s63;s29;;s66;s6s66s67;s7s38;s3s4s8s9s37s68;s5s40s69;s6s39;s6s68s72;s8s41s68s72;s8s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s84s85s89s90;;;s27s88;s3s34s66s67s68s70;s2s3s66s70s95;s61s92;s39s67;s38s69s98;s38s39s69s71s98;s6s39s67s68s74s98s100;s5s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s95s101s102;s7s38s69;s38s39s72s100;s69s71s100s104s105;s40s41s72s74s100s101s102s105;s41s46s47s74s77s79s107;s40s47s106s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s86s112s114s117s118;s53s58s59s86s119;s52s59s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s65;s97s124;s29s65s97s124s125;s35s71s98s99s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.32378"
                           xFract="0.03102099"
                           y3="8.67073"
                           yFract="0.97750748"
                           z3="0.04984"
                           zFract="0.00187121"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.70471"
                           xFract="0.31845888"
                           y3="0.76713"
                           yFract="0.08648353"
                           z3="14.70772"
                           zFract="0.55219199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05818"
                           xFract="0.3253611"
                           y3="2.98896"
                           yFract="0.3369648"
                           z3="14.52689"
                           zFract="0.54540285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74433"
                           xFract="0.25139724"
                           y3="2.02546"
                           yFract="0.22834321"
                           z3="12.56706"
                           zFract="0.47182228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63525"
                           xFract="0.24980152"
                           y3="8.79304"
                           yFract="0.99129628"
                           z3="12.52921"
                           zFract="0.47040122"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36172"
                           xFract="0.99214216"
                           y3="2.07799"
                           yFract="0.23426525"
                           z3="12.52074"
                           zFract="0.47008322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25999"
                           xFract="0.99100587"
                           y3="8.85015"
                           yFract="0.99773466"
                           z3="12.43982"
                           zFract="0.46704513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.33668"
                           xFract="0.41728963"
                           y3="3.57253"
                           yFract="0.40275442"
                           z3="10.41098"
                           zFract="0.39087362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.95992"
                           xFract="0.40127213"
                           y3="1.47207"
                           yFract="0.16595597"
                           z3="10.43835"
                           zFract="0.39190121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73418"
                           xFract="0.17064804"
                           y3="3.44041"
                           yFract="0.38785967"
                           z3="10.56541"
                           zFract="0.3966716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45935"
                           xFract="0.16854154"
                           y3="1.26971"
                           yFract="0.14314262"
                           z3="10.4771"
                           zFract="0.39335606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.55778"
                           xFract="0.42904728"
                           y3="3.7469"
                           yFract="0.42241227"
                           z3="4.19164"
                           zFract="0.15737246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16668"
                           xFract="0.40587678"
                           y3="1.7485"
                           yFract="0.19711972"
                           z3="4.14309"
                           zFract="0.15554968"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93482"
                           xFract="0.17214341"
                           y3="3.7614"
                           yFract="0.42404695"
                           z3="4.2258"
                           zFract="0.15865497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65086"
                           xFract="0.17064097"
                           y3="1.56417"
                           yFract="0.176339"
                           z3="4.18783"
                           zFract="0.15722941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45532"
                           xFract="0.10169439"
                           y3="0.71658"
                           yFract="0.0807847"
                           z3="1.99491"
                           zFract="0.07489763"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70197"
                           xFract="0.09730675"
                           y3="2.95368"
                           yFract="0.33298745"
                           z3="2.09409"
                           zFract="0.07862128"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91147"
                           xFract="0.3430844"
                           y3="0.68838"
                           yFract="0.07760553"
                           z3="2.14776"
                           zFract="0.08063628"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27611"
                           xFract="0.34306725"
                           y3="3.05231"
                           yFract="0.34410665"
                           z3="2.05159"
                           zFract="0.07702564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0324"
                           xFract="0.28089372"
                           y3="2.00113"
                           yFract="0.22560033"
                           z3="26.61847"
                           zFract="0.99937353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.90934"
                           xFract="0.28466909"
                           y3="8.64921"
                           yFract="0.97508139"
                           z3="26.60812"
                           zFract="0.99898495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54697"
                           xFract="0.02413297"
                           y3="2.2513"
                           yFract="0.25380361"
                           z3="26.52059"
                           zFract="0.99569869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.33671"
                           xFract="0.05363384"
                           y3="3.09581"
                           yFract="0.34901069"
                           z3="14.5412"
                           zFract="0.54594011"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22005"
                           xFract="0.07845041"
                           y3="0.72144"
                           yFract="0.0813326"
                           z3="14.59189"
                           zFract="0.54784323"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67773"
                           xFract="0.01279076"
                           y3="4.41105"
                           yFract="0.4972862"
                           z3="0.04726"
                           zFract="0.00177435"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.33061"
                           xFract="0.32160378"
                           y3="5.25953"
                           yFract="0.59294084"
                           z3="14.4870"
                           zFract="0.5439052"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.49976"
                           xFract="0.31551022"
                           y3="7.39266"
                           yFract="0.83342238"
                           z3="14.57219"
                           zFract="0.54710361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.42454"
                           xFract="0.25785196"
                           y3="6.55321"
                           yFract="0.73878575"
                           z3="12.51507"
                           zFract="0.46987034"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.04257"
                           xFract="0.24733465"
                           y3="4.34615"
                           yFract="0.4899696"
                           z3="12.55821"
                           zFract="0.47149001"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.95767"
                           xFract="0.99150786"
                           y3="6.58556"
                           yFract="0.74243278"
                           z3="12.48193"
                           zFract="0.46862612"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68308"
                           xFract="0.99880334"
                           y3="4.24848"
                           yFract="0.47895863"
                           z3="12.5574"
                           zFract="0.4714596"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.93689"
                           xFract="0.42034004"
                           y3="8.02211"
                           yFract="0.90438435"
                           z3="10.37187"
                           zFract="0.38940526"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.60717"
                           xFract="0.41611622"
                           y3="5.7939"
                           yFract="0.65318383"
                           z3="10.50221"
                           zFract="0.3942988"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.44465"
                           xFract="0.18245446"
                           y3="7.92563"
                           yFract="0.89350754"
                           z3="10.4150"
                           zFract="0.39102455"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.06526"
                           xFract="0.16800596"
                           y3="5.79278"
                           yFract="0.65305756"
                           z3="10.39568"
                           zFract="0.3902992"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
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                           xFract="0.40972913"
                           y3="8.25646"
                           yFract="0.93080415"
                           z3="4.16406"
                           zFract="0.15633698"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.72682"
                           xFract="0.41823735"
                           y3="5.96351"
                           yFract="0.67230506"
                           z3="4.20162"
                           zFract="0.15774715"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.3491"
                           xFract="0.15388211"
                           y3="8.26702"
                           yFract="0.93199464"
                           z3="4.18991"
                           zFract="0.15730751"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.13753"
                           xFract="0.16267607"
                           y3="6.01251"
                           yFract="0.67782915"
                           z3="4.21739"
                           zFract="0.15833923"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.91508"
                           xFract="0.08691629"
                           y3="5.23918"
                           yFract="0.59064665"
                           z3="2.22289"
                           zFract="0.08345699"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.04238"
                           xFract="0.07481408"
                           y3="7.40642"
                           yFract="0.83497364"
                           z3="2.14218"
                           zFract="0.08042679"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.50342"
                           xFract="0.34209452"
                           y3="5.19533"
                           yFract="0.58570316"
                           z3="2.15232"
                           zFract="0.08080749"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.73635"
                           xFract="0.33086019"
                           y3="7.53013"
                           yFract="0.84892027"
                           z3="2.00959"
                           zFract="0.07544878"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.76018"
                           xFract="0.29358973"
                           y3="6.50055"
                           yFract="0.73284905"
                           z3="0.02939"
                           zFract="0.00110343"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.3749"
                           xFract="0.28800954"
                           y3="4.20017"
                           yFract="0.47351233"
                           z3="26.49465"
                           zFract="0.99472479"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.0313"
                           xFract="0.03580377"
                           y3="6.34724"
                           yFract="0.71556542"
                           z3="0.0927"
                           zFract="0.00348036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99071"
                           xFract="0.06623455"
                           y3="7.46913"
                           yFract="0.84204334"
                           z3="14.44352"
                           zFract="0.54227277"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.69065"
                           xFract="0.06466864"
                           y3="5.24514"
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               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.32737"
                           xFract="0.03118885"
                           y3="8.67397"
                           yFract="0.97787275"
                           z3="0.04947"
                           zFract="0.00185732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.69905"
                           xFract="0.31787245"
                           y3="0.76773"
                           yFract="0.08655117"
                           z3="14.69967"
                           zFract="0.55188976"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05152"
                           xFract="0.32477907"
                           y3="2.98775"
                           yFract="0.33682838"
                           z3="14.52094"
                           zFract="0.54517946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74301"
                           xFract="0.25102147"
                           y3="2.02984"
                           yFract="0.22883699"
                           z3="12.5569"
                           zFract="0.47144083"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63597"
                           xFract="0.24986223"
                           y3="8.79321"
                           yFract="0.99131544"
                           z3="12.52165"
                           zFract="0.47011739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.36645"
                           xFract="0.99231761"
                           y3="2.08307"
                           yFract="0.23483796"
                           z3="12.51791"
                           zFract="0.46997697"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25503"
                           xFract="0.99037675"
                           y3="8.85272"
                           yFract="0.99802439"
                           z3="12.44404"
                           zFract="0.46720357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.34503"
                           xFract="0.41818997"
                           y3="3.57102"
                           yFract="0.40258418"
                           z3="10.42272"
                           zFract="0.39131439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.96753"
                           xFract="0.40236008"
                           y3="1.46595"
                           yFract="0.16526603"
                           z3="10.43085"
                           zFract="0.39161963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73388"
                           xFract="0.17087635"
                           y3="3.43584"
                           yFract="0.38734447"
                           z3="10.56195"
                           zFract="0.3965417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45928"
                           xFract="0.16840957"
                           y3="1.27193"
                           yFract="0.1433929"
                           z3="10.46343"
                           zFract="0.39284283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.55397"
                           xFract="0.42811443"
                           y3="3.75685"
                           yFract="0.423534"
                           z3="4.19635"
                           zFract="0.15754929"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16656"
                           xFract="0.40619989"
                           y3="1.74256"
                           yFract="0.19645006"
                           z3="4.14302"
                           zFract="0.15554705"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94035"
                           xFract="0.17258129"
                           y3="3.76321"
                           yFract="0.42425101"
                           z3="4.22923"
                           zFract="0.15878375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6431"
                           xFract="0.16993239"
                           y3="1.5633"
                           yFract="0.17624092"
                           z3="4.17559"
                           zFract="0.15676987"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.45004"
                           xFract="0.1011524"
                           y3="0.71705"
                           yFract="0.08083768"
                           z3="1.99423"
                           zFract="0.0748721"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70406"
                           xFract="0.09762298"
                           y3="2.95169"
                           yFract="0.33276311"
                           z3="2.08916"
                           zFract="0.07843618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91389"
                           xFract="0.34344186"
                           y3="0.68623"
                           yFract="0.07736315"
                           z3="2.15219"
                           zFract="0.0808026"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28607"
                           xFract="0.34391679"
                           y3="3.05449"
                           yFract="0.34435242"
                           z3="2.05355"
                           zFract="0.07709923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0303"
                           xFract="0.27982964"
                           y3="2.01637"
                           yFract="0.22731843"
                           z3="26.61426"
                           zFract="0.99921547"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.91658"
                           xFract="0.28560425"
                           y3="8.64516"
                           yFract="0.97462481"
                           z3="26.61089"
                           zFract="0.99908894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54726"
                           xFract="0.02401134"
                           y3="2.25396"
                           yFract="0.25410349"
                           z3="26.53053"
                           zFract="0.99607188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.3396"
                           xFract="0.05433763"
                           y3="3.08833"
                           yFract="0.34816742"
                           z3="14.52374"
                           zFract="0.54528458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2192"
                           xFract="0.07875918"
                           y3="0.71449"
                           yFract="0.08054908"
                           z3="14.57852"
                           zFract="0.54734126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67564"
                           xFract="0.01271918"
                           y3="4.4087"
                           yFract="0.49702127"
                           z3="0.04793"
                           zFract="0.0017995"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.32314"
                           xFract="0.32097819"
                           y3="5.25769"
                           yFract="0.5927334"
                           z3="14.49881"
                           zFract="0.5443486"/>
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                           xFract="0.31568429"
                           y3="7.38952"
                           yFract="0.83306839"
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                           zFract="0.54758868"/>
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                           y3="6.56006"
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                           z3="12.55509"
                           zFract="0.47137287"/>
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                           xFract="0.99128331"
                           y3="6.59183"
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                           zFract="0.46901283"/>
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                           xFract="0.99922254"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.18722"
                           zFract="0.15720651"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.23776"
                           yFract="0.59048657"
                           z3="2.21719"
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                     <atom elementType="Cu"
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                           xFract="0.07463426"
                           y3="7.40625"
                           yFract="0.83495447"
                           z3="2.14272"
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                     <atom elementType="Cu"
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                           y3="5.19686"
                           yFract="0.58587565"
                           z3="2.15044"
                           zFract="0.0807369"/>
                     <atom elementType="Cu"
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                           yFract="0.8488515"
                           z3="2.0050"
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                     <atom elementType="Cu"
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                           xFract="0.29314536"
                           y3="6.50322"
                           yFract="0.73315006"
                           z3="0.0277"
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                     <atom elementType="Cu"
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                           x3="5.37304"
                           xFract="0.28782625"
                           y3="4.2002"
                           yFract="0.47351572"
                           z3="26.50284"
                           zFract="0.99503227"/>
                     <atom elementType="Cu"
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                           x3="4.03007"
                           xFract="0.03577387"
                           y3="6.34564"
                           yFract="0.71538505"
                           z3="0.08793"
                           zFract="0.00330128"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99272"
                           xFract="0.06656326"
                           y3="7.46678"
                           yFract="0.84177841"
                           z3="14.44754"
                           zFract="0.5424237"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.69012"
                           xFract="0.06479108"
                           y3="5.24205"
                           yFract="0.59097021"
                           z3="14.55679"
                           zFract="0.54652542"/>
                     <atom elementType="Cu"
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                           x3="10.41615"
                           xFract="0.53106098"
                           y3="8.62002"
                           yFract="0.97179062"
                           z3="26.50008"
                           zFract="0.99492865"/>
                     <atom elementType="Cu"
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                           x3="8.90477"
                           xFract="0.82199621"
                           y3="0.8409"
                           yFract="0.0948001"
                           z3="14.6108"
                           zFract="0.5485532"/>
                     <atom elementType="Cu"
                           id="a67"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.33082"
                           xFract="0.03134982"
                           y3="8.67709"
                           yFract="0.97822449"
                           z3="0.04897"
                           zFract="0.00183855"/>
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                           id="a2"
                           x3="3.6938"
                           xFract="0.3173255"
                           y3="0.76834"
                           yFract="0.08661994"
                           z3="14.69139"
                           zFract="0.5515789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.04437"
                           xFract="0.32416104"
                           y3="2.98633"
                           yFract="0.3366683"
                           z3="14.51551"
                           zFract="0.54497559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74197"
                           xFract="0.25066008"
                           y3="2.03445"
                           yFract="0.22935671"
                           z3="12.54736"
                           zFract="0.47108265"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63675"
                           xFract="0.2499553"
                           y3="8.79291"
                           yFract="0.99128162"
                           z3="12.51437"
                           zFract="0.46984406"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.37174"
                           xFract="0.99252068"
                           y3="2.08863"
                           yFract="0.23546477"
                           z3="12.51537"
                           zFract="0.46988161"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25067"
                           xFract="0.9898761"
                           y3="8.85405"
                           yFract="0.99817433"
                           z3="12.44873"
                           zFract="0.46737965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.35317"
                           xFract="0.41905178"
                           y3="3.56983"
                           yFract="0.40245003"
                           z3="10.4345"
                           zFract="0.39175667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="4.97621"
                           xFract="0.4036038"
                           y3="1.45892"
                           yFract="0.16447349"
                           z3="10.42329"
                           zFract="0.39133579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73387"
                           xFract="0.17106252"
                           y3="3.43252"
                           yFract="0.38697018"
                           z3="10.55791"
                           zFract="0.39639002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45945"
                           xFract="0.16828637"
                           y3="1.27441"
                           yFract="0.14367248"
                           z3="10.44989"
                           zFract="0.39233448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.54961"
                           xFract="0.4271014"
                           y3="3.76727"
                           yFract="0.42470872"
                           z3="4.20081"
                           zFract="0.15771674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16638"
                           xFract="0.40659493"
                           y3="1.73524"
                           yFract="0.19562483"
                           z3="4.14323"
                           zFract="0.15555494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94521"
                           xFract="0.17292558"
                           y3="3.76552"
                           yFract="0.42451143"
                           z3="4.23228"
                           zFract="0.15889826"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63499"
                           xFract="0.16919639"
                           y3="1.56231"
                           yFract="0.17612931"
                           z3="4.1636"
                           zFract="0.15631971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.44439"
                           xFract="0.10054666"
                           y3="0.71801"
                           yFract="0.08094591"
                           z3="1.99379"
                           zFract="0.07485558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70697"
                           xFract="0.09800517"
                           y3="2.94995"
                           yFract="0.33256695"
                           z3="2.08438"
                           zFract="0.07825672"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91697"
                           xFract="0.34380627"
                           y3="0.6851"
                           yFract="0.07723575"
                           z3="2.1558"
                           zFract="0.08093814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29554"
                           xFract="0.34473315"
                           y3="3.05641"
                           yFract="0.34456887"
                           z3="2.05533"
                           zFract="0.07716606"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0283"
                           xFract="0.27877588"
                           y3="2.0316"
                           yFract="0.22903541"
                           z3="26.61042"
                           zFract="0.9990713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.92365"
                           xFract="0.28645234"
                           y3="8.64236"
                           yFract="0.97430915"
                           z3="26.61286"
                           zFract="0.99916291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54717"
                           xFract="0.02391124"
                           y3="2.25558"
                           yFract="0.25428612"
                           z3="26.54047"
                           zFract="0.99644507"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.34269"
                           xFract="0.05510435"
                           y3="3.08008"
                           yFract="0.34723734"
                           z3="14.50756"
                           zFract="0.54467711"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21802"
                           xFract="0.07900248"
                           y3="0.70813"
                           yFract="0.07983208"
                           z3="14.56543"
                           zFract="0.54684981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67403"
                           xFract="0.01273448"
                           y3="4.40564"
                           yFract="0.4966763"
                           z3="0.0487"
                           zFract="0.00182841"/>
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                           id="a34"
                           x3="6.31489"
                           xFract="0.3203018"
                           y3="5.2554"
                           yFract="0.59247524"
                           z3="14.51127"
                           zFract="0.5448164"/>
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                           id="a35"
                           x3="7.50029"
                           xFract="0.31588439"
                           y3="7.38694"
                           yFract="0.83277753"
                           z3="14.59796"
                           zFract="0.54807113"/>
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                           id="a36"
                           x3="6.42712"
                           xFract="0.25730173"
                           y3="6.56744"
                           yFract="0.74038999"
                           z3="12.51295"
                           zFract="0.46979075"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.05868"
                           xFract="0.24845375"
                           y3="4.3542"
                           yFract="0.49087713"
                           z3="12.55131"
                           zFract="0.47123095"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.96079"
                           xFract="0.99112873"
                           y3="6.59769"
                           yFract="0.74380027"
                           z3="12.50188"
                           zFract="0.46937513"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.68411"
                           xFract="0.99960287"
                           y3="4.23608"
                           yFract="0.4775607"
                           z3="12.53831"
                           zFract="0.47074288"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.95899"
                           xFract="0.42300955"
                           y3="8.01303"
                           yFract="0.90336071"
                           z3="10.38819"
                           zFract="0.39001799"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.6205"
                           xFract="0.41760255"
                           y3="5.79062"
                           yFract="0.65281405"
                           z3="10.51375"
                           zFract="0.39473206"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.42552"
                           xFract="0.18069723"
                           y3="7.92367"
                           yFract="0.89328658"
                           z3="10.42211"
                           zFract="0.39129149"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.08283"
                           xFract="0.1692552"
                           y3="5.80105"
                           yFract="0.65398989"
                           z3="10.41373"
                           zFract="0.39097687"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.95394"
                           xFract="0.40855803"
                           y3="8.26066"
                           yFract="0.93127764"
                           z3="4.15943"
                           zFract="0.15616315"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.71989"
                           xFract="0.41817461"
                           y3="5.95262"
                           yFract="0.67107736"
                           z3="4.22413"
                           zFract="0.15859227"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.33677"
                           xFract="0.15188576"
                           y3="8.28108"
                           yFract="0.93357972"
                           z3="4.18428"
                           zFract="0.15709613"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.13493"
                           xFract="0.1625406"
                           y3="6.01041"
                           yFract="0.6775924"
                           z3="4.21154"
                           zFract="0.15811959"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.92261"
                           xFract="0.0878527"
                           y3="5.23561"
                           yFract="0.59024418"
                           z3="2.2114"
                           zFract="0.08302561"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.03947"
                           xFract="0.07454914"
                           y3="7.40608"
                           yFract="0.83493531"
                           z3="2.14305"
                           zFract="0.08045945"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.49693"
                           xFract="0.34127882"
                           y3="5.19856"
                           yFract="0.5860673"
                           z3="2.14818"
                           zFract="0.08065205"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.71574"
                           xFract="0.32900806"
                           y3="7.52729"
                           yFract="0.84860009"
                           z3="2.00194"
                           zFract="0.07516156"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.75255"
                           xFract="0.29257197"
                           y3="6.50539"
                           yFract="0.7333947"
                           z3="0.02584"
                           zFract="0.00097015"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.37092"
                           xFract="0.28759222"
                           y3="4.20068"
                           yFract="0.47356983"
                           z3="26.51131"
                           zFract="0.99535028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.02922"
                           xFract="0.03570949"
                           y3="6.34531"
                           yFract="0.71534784"
                           z3="0.08293"
                           zFract="0.00311355"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99482"
                           xFract="0.06691597"
                           y3="7.46416"
                           yFract="0.84148304"
                           z3="14.45195"
                           zFract="0.54258927"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.68984"
                           xFract="0.06495652"
                           y3="5.23863"
                           yFract="0.59058465"
                           z3="14.54703"
                           zFract="0.54615899"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.41203"
                           xFract="0.5309045"
                           y3="8.61566"
                           yFract="0.97129908"
                           z3="26.50433"
                           zFract="0.99508822"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.91189"
                           xFract="0.82264175"
                           y3="0.84178"
                           yFract="0.0948993"
                           z3="14.61079"
                           zFract="0.54855282"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.03437"
                           xFract="0.80329461"
                           y3="3.1292"
                           yFract="0.35277496"
                           z3="14.64273"
                           zFract="0.54975199"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.9403"
                           xFract="0.75537514"
                           y3="2.08433"
                           yFract="0.23498"
                           z3="12.4808"
                           zFract="0.4685837"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="12.77376"
                           xFract="0.75232097"
                           y3="8.77826"
                           yFract="0.98963003"
                           z3="12.52971"
                           zFract="0.47041999"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.3852"
                           xFract="0.50196876"
                           y3="2.15432"
                           yFract="0.24287043"
                           z3="12.4768"
                           zFract="0.46843352"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="10.26648"
                           xFract="0.51103526"
                           y3="8.71605"
                           yFract="0.9826167"
                           z3="12.28634"
                           zFract="0.46128282"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.47173"
                           xFract="0.92526423"
                           y3="3.45498"
                           yFract="0.38950224"
                           z3="10.38501"
                           zFract="0.3898986"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.20237"
                           xFract="0.92481689"
                           y3="1.26432"
                           yFract="0.14253497"
                           z3="10.47741"
                           zFract="0.3933677"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.85617"
                           xFract="0.66188744"
                           y3="3.59713"
                           yFract="0.40552773"
                           z3="10.41715"
                           zFract="0.39110527"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.67394"
                           xFract="0.67357188"
                           y3="1.34216"
                           yFract="0.15131038"
                           z3="10.3907"
                           zFract="0.39011222"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
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                           xFract="0.33333343"
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                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.42601832"
                           y3="3.77798"
                           yFract="0.42591612"
                           z3="4.20502"
                           zFract="0.1578748"/>
                     <atom elementType="Cu"
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                           xFract="0.40705781"
                           y3="1.72663"
                           yFract="0.19465417"
                           z3="4.14372"
                           zFract="0.15557333"/>
                     <atom elementType="Cu"
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                           x3="3.94935"
                           xFract="0.17317476"
                           y3="3.76827"
                           yFract="0.42482145"
                           z3="4.23488"
                           zFract="0.15899588"/>
                     <atom elementType="Cu"
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                           x3="2.62658"
                           xFract="0.16843336"
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                           yFract="0.17601319"
                           z3="4.15192"
                           zFract="0.1558812"/>
                     <atom elementType="Cu"
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                           x3="1.43845"
                           xFract="0.09988668"
                           y3="0.71943"
                           yFract="0.081106"
                           z3="1.99356"
                           zFract="0.07484694"/>
                     <atom elementType="Cu"
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                           x3="2.71072"
                           xFract="0.09845303"
                           y3="2.9485"
                           yFract="0.33240348"
                           z3="2.07978"
                           zFract="0.07808402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92064"
                           xFract="0.34417191"
                           y3="0.68497"
                           yFract="0.0772211"
                           z3="2.15856"
                           zFract="0.08104176"/>
                     <atom elementType="Cu"
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                           x3="5.3045"
                           xFract="0.34551775"
                           y3="3.05801"
                           yFract="0.34474925"
                           z3="2.05697"
                           zFract="0.07722763"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.27774005"
                           y3="2.04672"
                           yFract="0.23073999"
                           z3="26.60697"
                           zFract="0.99894177"/>
                     <atom elementType="Cu"
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                           xFract="0.28720609"
                           y3="8.64087"
                           yFract="0.97414117"
                           z3="26.61405"
                           zFract="0.99920758"/>
                     <atom elementType="Cu"
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                           x3="1.5467"
                           xFract="0.02383266"
                           y3="2.25616"
                           yFract="0.25435151"
                           z3="26.55037"
                           zFract="0.99681676"/>
                     <atom elementType="Cu"
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                           x3="2.34595"
                           xFract="0.05592826"
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                           yFract="0.3462261"
                           z3="14.49271"
                           zFract="0.54411958"/>
                     <atom elementType="Cu"
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                           xFract="0.07918323"
                           y3="0.70236"
                           yFract="0.07918159"
                           z3="14.55266"
                           zFract="0.54637037"/>
                     <atom elementType="Cu"
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                           xFract="0.01282753"
                           y3="4.40198"
                           yFract="0.49626368"
                           z3="0.04955"
                           zFract="0.00186032"/>
                     <atom elementType="Cu"
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                           xFract="0.31958506"
                           y3="5.2527"
                           yFract="0.59217085"
                           z3="14.52425"
                           zFract="0.54530373"/>
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                           xFract="0.31611012"
                           y3="7.38491"
                           yFract="0.83254868"
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                           zFract="0.54854831"/>
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                           xFract="0.25684516"
                           y3="6.57528"
                           yFract="0.74127385"
                           z3="12.51138"
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                     <atom elementType="Cu"
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                           xFract="0.24894485"
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                           yFract="0.49136528"
                           z3="12.54691"
                           zFract="0.47106576"/>
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                           xFract="0.99104514"
                           y3="6.60307"
                           yFract="0.7444068"
                           z3="12.51077"
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                           xFract="0.9999387"
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                           yFract="0.47702182"
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                           xFract="0.42434412"
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                           yFract="0.90282972"
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                           xFract="0.4183871"
                           y3="5.78893"
                           yFract="0.65262353"
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                           zFract="0.394892"/>
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                           xFract="0.17970044"
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                           yFract="0.89327868"
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                           zFract="0.39143341"/>
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                           xFract="0.16983102"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           xFract="0.00000022"
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                           xFract="0.16257754"
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                           xFract="0.08832439"
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.33725"
                           xFract="0.03164559"
                           y3="8.68298"
                           yFract="0.9788885"
                           z3="0.04757"
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                           y3="0.76959"
                           yFract="0.08676086"
                           z3="14.67418"
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                     <atom elementType="Cu"
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                           y3="2.9829"
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                           z3="14.50614"
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                     <atom elementType="Cu"
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                           xFract="0.25000873"
                           y3="2.0441"
                           yFract="0.23044462"
                           z3="12.53002"
                           zFract="0.47043163"/>
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                           xFract="0.25023562"
                           y3="8.79102"
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                           z3="12.50063"
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                           xFract="0.99299647"
                           y3="2.10087"
                           yFract="0.23684467"
                           z3="12.51092"
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                           x3="15.24409"
                           xFract="0.98929117"
                           y3="8.85303"
                           yFract="0.99805934"
                           z3="12.45945"
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                           y3="3.56848"
                           yFract="0.40229783"
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                           yFract="0.16260996"
                           z3="10.40844"
                           zFract="0.39077826"/>
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                           xFract="0.17132932"
                           y3="3.42964"
                           yFract="0.3866455"
                           z3="10.54806"
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                           y3="1.2799"
                           yFract="0.14429141"
                           z3="10.42354"
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                           zFract="0.23548614"/>
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                           y3="3.7888"
                           yFract="0.42713593"
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                           x3="5.16589"
                           xFract="0.40758427"
                           y3="1.71684"
                           yFract="0.19355048"
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                           zFract="0.15560299"/>
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                           xFract="0.17333351"
                           y3="3.77136"
                           yFract="0.42516981"
                           z3="4.23702"
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                           x3="2.61791"
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                           y3="1.56025"
                           yFract="0.17589708"
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                           xFract="0.34453308"
                           y3="0.68582"
                           yFract="0.07731693"
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                           x3="5.31292"
                           xFract="0.34627161"
                           y3="3.05922"
                           yFract="0.34488566"
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                           zFract="0.0772862"/>
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                           x3="4.02468"
                           xFract="0.27672802"
                           y3="2.06166"
                           yFract="0.23242427"
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                           xFract="0.28785723"
                           y3="8.64075"
                           yFract="0.97412764"
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                           x3="1.54586"
                           xFract="0.02377658"
                           y3="2.2557"
                           yFract="0.25429965"
                           z3="26.56019"
                           zFract="0.99718544"/>
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                           xFract="0.05680668"
                           y3="3.06145"
                           yFract="0.34513706"
                           z3="14.47924"
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                           xFract="0.07929932"
                           y3="0.6972"
                           yFract="0.07859987"
                           z3="14.54024"
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                           xFract="0.0129909"
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                           yFract="0.49579244"
                           z3="0.05047"
                           zFract="0.00189486"/>
                     <atom elementType="Cu"
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                           xFract="0.31883718"
                           y3="5.2496"
                           yFract="0.59182137"
                           z3="14.53764"
                           zFract="0.54580645"/>
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                           xFract="0.31636429"
                           y3="7.38338"
                           yFract="0.83237619"
                           z3="14.62317"
                           zFract="0.54901762"/>
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                           xFract="0.25627945"
                           y3="6.58348"
                           yFract="0.74219829"
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                           zFract="0.46966723"/>
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                           xFract="0.24938716"
                           y3="4.36305"
                           yFract="0.49187485"
                           z3="12.54194"
                           zFract="0.47087916"/>
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                           xFract="0.99103578"
                           y3="6.60793"
                           yFract="0.74495469"
                           z3="12.51885"
                           zFract="0.47001226"/>
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                           xFract="0.00022495"
                           y3="4.2276"
                           yFract="0.4766047"
                           z3="12.51765"
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                           xFract="0.42566311"
                           y3="8.00354"
                           yFract="0.90229084"
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                           xFract="0.41919395"
                           y3="5.78726"
                           yFract="0.65243526"
                           z3="10.52124"
                           zFract="0.39501327"/>
                     <atom elementType="Cu"
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                           xFract="0.17864024"
                           y3="7.92417"
                           yFract="0.89334294"
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                           zFract="0.39157833"/>
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                           xFract="0.17036747"
                           y3="5.80884"
                           yFract="0.65486811"
                           z3="10.43291"
                           zFract="0.39169697"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.33333355"
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                           z3="8.36295"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.41788571"
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                           xFract="0.15037683"
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                           yFract="0.934848"
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                           xFract="0.08879005"
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                     <bond atomRefs2="a105 a106" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
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                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
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                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s4s8;s4s8s9;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25;;;s28;s2s3s4;s2s31;s25;s3;s5s34;s5s34s35;s3s4s8s10s34s36;s7;s4s10s31s37;s5;s8s36s40;s5s36s40s41;s8s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s54s57s58;s1s58s59;s28;s1s33s56s57;s34s35s36;s3s31s34s37s39s63;s29;;s66;s6s66s67;s7s38;s3s4s8s9s37s68;s5s40s69;s6;s6s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s84s85s89s90;s90s91;;s27s88s92;s3s34s66s67s68s70;s2s3s66s70s95;s60s89s92s94;s67;s38s69s98;s38s69s71s98;s6s67s68s74s98s100;s5s36s40s41s71s100s101;s8s34s36s37s41s70s74s95s101s102;s7s38s69;s38s72s100;s40s69s71s100s104s105;s40s41s72s74s100s101s102s105;s41s46s47s74s77s79s107;s40s47s106s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s86s112s114s117s118;s53s58s59s86s89s119;s52s59s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s65;s91s92s97s122;s29s65s124;s35s71s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34018"
                           xFract="0.03177326"
                           y3="8.68579"
                           yFract="0.97920529"
                           z3="0.04666"
                           zFract="0.00175182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.68062"
                           xFract="0.31593386"
                           y3="0.7702"
                           yFract="0.08682963"
                           z3="14.66526"
                           zFract="0.55059786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02067"
                           xFract="0.3221521"
                           y3="2.98092"
                           yFract="0.33605839"
                           z3="14.50219"
                           zFract="0.5444755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74087"
                           xFract="0.24973365"
                           y3="2.04898"
                           yFract="0.23099477"
                           z3="12.52216"
                           zFract="0.47013653"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63953"
                           xFract="0.25041837"
                           y3="8.78951"
                           yFract="0.99089832"
                           z3="12.49417"
                           zFract="0.46908567"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39018"
                           xFract="0.99326412"
                           y3="2.10738"
                           yFract="0.23757858"
                           z3="12.50893"
                           zFract="0.46963982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24202"
                           xFract="0.98921703"
                           y3="8.85076"
                           yFract="0.99780343"
                           z3="12.46543"
                           zFract="0.46800664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3759"
                           xFract="0.42135665"
                           y3="3.56831"
                           yFract="0.40227867"
                           z3="10.46904"
                           zFract="0.39305345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.00798"
                           xFract="0.4081644"
                           y3="1.43304"
                           yFract="0.16155587"
                           z3="10.40133"
                           zFract="0.39051132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73614"
                           xFract="0.17142337"
                           y3="3.43005"
                           yFract="0.38669172"
                           z3="10.54221"
                           zFract="0.39580057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46151"
                           xFract="0.16801625"
                           y3="1.28277"
                           yFract="0.14461496"
                           z3="10.41088"
                           zFract="0.39086987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.53341"
                           xFract="0.42369962"
                           y3="3.79956"
                           yFract="0.42834898"
                           z3="4.21259"
                           zFract="0.15815901"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16558"
                           xFract="0.40816504"
                           y3="1.7060"
                           yFract="0.19232842"
                           z3="4.14558"
                           zFract="0.15564316"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95544"
                           xFract="0.17340521"
                           y3="3.77473"
                           yFract="0.42554973"
                           z3="4.23866"
                           zFract="0.15913779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60904"
                           xFract="0.16683418"
                           y3="1.55927"
                           yFract="0.17578659"
                           z3="4.12985"
                           zFract="0.15505259"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.42598"
                           xFract="0.09843978"
                           y3="0.7235"
                           yFract="0.08156484"
                           z3="1.99371"
                           zFract="0.07485257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72068"
                           xFract="0.099541"
                           y3="2.94645"
                           yFract="0.33217237"
                           z3="2.07126"
                           zFract="0.07776414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92946"
                           xFract="0.34488478"
                           y3="0.6876"
                           yFract="0.0775176"
                           z3="2.16129"
                           zFract="0.08114426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3208"
                           xFract="0.34699755"
                           y3="3.05999"
                           yFract="0.34497247"
                           z3="2.06006"
                           zFract="0.07734364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02312"
                           xFract="0.2757471"
                           y3="2.07636"
                           yFract="0.23408149"
                           z3="26.60134"
                           zFract="0.99873039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94339"
                           xFract="0.28840047"
                           y3="8.64199"
                           yFract="0.97426744"
                           z3="26.6142"
                           zFract="0.99921322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54464"
                           xFract="0.02374145"
                           y3="2.25421"
                           yFract="0.25413168"
                           z3="26.5699"
                           zFract="0.99755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35292"
                           xFract="0.05773274"
                           y3="3.05117"
                           yFract="0.34397813"
                           z3="14.46717"
                           zFract="0.5431607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21271"
                           xFract="0.07935776"
                           y3="0.69263"
                           yFract="0.07808466"
                           z3="14.52819"
                           zFract="0.54545166"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67177"
                           xFract="0.01321392"
                           y3="4.39322"
                           yFract="0.49527611"
                           z3="0.05144"
                           zFract="0.00193128"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28668"
                           xFract="0.31806955"
                           y3="5.24614"
                           yFract="0.5914313"
                           z3="14.55133"
                           zFract="0.54632043"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.50541"
                           xFract="0.31664582"
                           y3="7.3823"
                           yFract="0.83225443"
                           z3="14.63543"
                           zFract="0.54947791"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4240"
                           xFract="0.25561497"
                           y3="6.59196"
                           yFract="0.74315429"
                           z3="12.50792"
                           zFract="0.4696019"/>
                     <atom elementType="Cu"
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                           x3="5.08006"
                           xFract="0.24977734"
                           y3="4.36775"
                           yFract="0.49240471"
                           z3="12.53647"
                           zFract="0.47067379"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.96889"
                           xFract="0.99110165"
                           y3="6.6122"
                           yFract="0.74543608"
                           z3="12.52604"
                           zFract="0.47028221"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.44402"
                           xFract="0.00045866"
                           y3="4.22503"
                           yFract="0.47631496"
                           z3="12.5068"
                           zFract="0.46955985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.99118"
                           xFract="0.42695953"
                           y3="7.99871"
                           yFract="0.90174632"
                           z3="10.41144"
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                           xFract="0.42001541"
                           y3="5.78566"
                           yFract="0.65225488"
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                           xFract="0.17752932"
                           y3="7.92538"
                           yFract="0.89347936"
                           z3="10.43363"
                           zFract="0.391724"/>
                     <atom elementType="Cu"
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                           x3="5.10586"
                           xFract="0.17086051"
                           y3="5.81246"
                           yFract="0.65527622"
                           z3="10.4427"
                           zFract="0.39206453"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.33333355"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="8.93986"
                           xFract="0.40699848"
                           y3="8.26394"
                           yFract="0.93164741"
                           z3="4.15598"
                           zFract="0.15603363"/>
                     <atom elementType="Cu"
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                           xFract="0.41765701"
                           y3="5.94249"
                           yFract="0.66993534"
                           z3="4.25474"
                           zFract="0.15974151"/>
                     <atom elementType="Cu"
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                           xFract="0.14981635"
                           y3="8.2968"
                           yFract="0.93535193"
                           z3="4.17434"
                           zFract="0.15672294"/>
                     <atom elementType="Cu"
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                           x3="5.13513"
                           xFract="0.16281999"
                           y3="6.0058"
                           yFract="0.67707268"
                           z3="4.20373"
                           zFract="0.15782637"/>
                     <atom elementType="Cu"
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                           x3="3.93074"
                           xFract="0.08924396"
                           y3="5.22501"
                           yFract="0.58904918"
                           z3="2.19375"
                           zFract="0.08236295"/>
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                           xFract="0.07482182"
                           y3="7.40559"
                           yFract="0.83488007"
                           z3="2.14257"
                           zFract="0.08044143"/>
                     <atom elementType="Cu"
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                           xFract="0.3400892"
                           y3="5.20489"
                           yFract="0.58678092"
                           z3="2.13948"
                           zFract="0.08032542"/>
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                           xFract="0.32706981"
                           y3="7.51155"
                           yFract="0.84682562"
                           z3="2.00211"
                           zFract="0.07516795"/>
                     <atom elementType="Cu"
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                           xFract="0.29008831"
                           y3="6.50906"
                           yFract="0.73380844"
                           z3="0.01914"
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                           xFract="0.28657473"
                           y3="4.20529"
                           yFract="0.47408954"
                           z3="26.53804"
                           zFract="0.99635384"/>
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                           xFract="0.0353069"
                           y3="6.35169"
                           yFract="0.7160671"
                           z3="0.06668"
                           zFract="0.00250346"/>
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                           xFract="0.06810737"
                           y3="7.45475"
                           yFract="0.84042219"
                           z3="14.46767"
                           zFract="0.54317947"/>
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                           xFract="0.06565051"
                           y3="5.22663"
                           yFract="0.58923181"
                           z3="14.51941"
                           zFract="0.54512202"/>
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                           xFract="0.53015287"
                           y3="8.60769"
                           yFract="0.97040058"
                           z3="26.51893"
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                           xFract="0.82445949"
                           y3="0.84329"
                           yFract="0.09506954"
                           z3="14.61064"
                           zFract="0.54854719"/>
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                           xFract="0.80348028"
                           y3="3.11806"
                           yFract="0.35151907"
                           z3="14.63181"
                           zFract="0.549342"/>
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                           xFract="0.75650896"
                           y3="2.07899"
                           yFract="0.23437799"
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                           zFract="0.46841362"/>
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                           xFract="0.75629985"
                           y3="8.76535"
                           yFract="0.98817461"
                           z3="12.55333"
                           zFract="0.47130679"/>
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                           xFract="0.50186061"
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                           yFract="0.24500228"
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                           xFract="0.51136255"
                           y3="8.70891"
                           yFract="0.98181176"
                           z3="12.33065"
                           zFract="0.46294641"/>
                     <atom elementType="Cu"
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                           xFract="0.92634615"
                           y3="3.45496"
                           yFract="0.38949999"
                           z3="10.39508"
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                           xFract="0.92306786"
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                           yFract="0.14259247"
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                           xFract="0.66416462"
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                           yFract="0.40520869"
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                           zFract="0.39191248"/>
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                           yFract="0.15143439"
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                           xFract="0.58333354"
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                           zFract="0.31398164"/>
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                           yFract="0.08333367"
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                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
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                           xFract="0.75000032"
                           y3="0.0000"
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                           yFract="0.24999988"
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                           xFract="0.50000021"
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                           zFract="0.23548614"/>
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                           xFract="0.58465103"
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                           xFract="0.8691803"
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                           xFract="0.82495281"
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                           z3="14.54869"
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                           xFract="0.73857453"
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                           xFract="0.90973989"
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                           yFract="0.91343371"
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                           xFract="0.560861"
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                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a125" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;;s4s8;s4s8s9;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25;;;s28;s2s3s4;s2s31;s25;s3;s5s34;s5s34s35;s3s4s8s10s34s36;s7;s4s10s31s37;s5;s8s36s40;s5s36s40s41;s8s36s37s41s42;s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52;s20s22s48s49s50s53s54;s22s25s27s33s55;s1s54s55s56;s20s27s53s55s56s57;s52s54s57s58;s1s58s59;s28;s1s33s56s57;s34s35s36;s3s31s34s37s39s63;s29;;s66;s6s66s67;s7s38;s3s4s8s9s37s68;s5s40s69;s6;s6s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s84s85s89s90;s90s91;;s27s88s92;s3s34s66s67s68s70;s2s3s66s70s95;s60s89s92s94;s67;s38s69s98;s38s69s71s98;s6s67s68s74s98s100;s5s36s40s41s71s100s101;s8s34s36s37s41s70s74s95s101s102;s7s38s69;s38s72s100;s40s69s71s100s104s105;s40s41s72s74s100s101s102s105;s41s46s47s74s77s79s107;s40s47s106s108;s72s79s105s107s108s109;s104s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s86s112s114s117s118;s53s58s59s86s89s119;s52s118s119s120;s84s91s117s119s120s121;s93s116s117s118s121s122;s65;s91s92s97s122;s29s65s124;s35s71s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.3429"
                           xFract="0.03188437"
                           y3="8.68853"
                           yFract="0.97951419"
                           z3="0.04562"
                           zFract="0.00171277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.67711"
                           xFract="0.31555791"
                           y3="0.77079"
                           yFract="0.08689614"
                           z3="14.65613"
                           zFract="0.55025508"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01223"
                           xFract="0.32144814"
                           y3="2.97879"
                           yFract="0.33581827"
                           z3="14.49869"
                           zFract="0.5443441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74128"
                           xFract="0.24950086"
                           y3="2.05382"
                           yFract="0.23154041"
                           z3="12.51478"
                           zFract="0.46985946"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64063"
                           xFract="0.25062948"
                           y3="8.78767"
                           yFract="0.99069088"
                           z3="12.48796"
                           zFract="0.46885252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.39692"
                           xFract="0.99354788"
                           y3="2.11402"
                           yFract="0.23832715"
                           z3="12.50701"
                           zFract="0.46956774"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24085"
                           xFract="0.98929219"
                           y3="8.8474"
                           yFract="0.99742463"
                           z3="12.47176"
                           zFract="0.4682443"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38281"
                           xFract="0.42202228"
                           y3="3.56847"
                           yFract="0.40229671"
                           z3="10.47991"
                           zFract="0.39346156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02021"
                           xFract="0.40991931"
                           y3="1.42309"
                           yFract="0.16043414"
                           z3="10.39455"
                           zFract="0.39025677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73787"
                           xFract="0.17150209"
                           y3="3.43165"
                           yFract="0.3868721"
                           z3="10.53573"
                           zFract="0.39555728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46276"
                           xFract="0.16797595"
                           y3="1.28565"
                           yFract="0.14493964"
                           z3="10.39867"
                           zFract="0.39041145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52708"
                           xFract="0.42248748"
                           y3="3.8101"
                           yFract="0.42953722"
                           z3="4.21593"
                           zFract="0.15828441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16524"
                           xFract="0.40879529"
                           y3="1.69423"
                           yFract="0.19100151"
                           z3="4.14695"
                           zFract="0.1556946"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95737"
                           xFract="0.17339409"
                           y3="3.77827"
                           yFract="0.42594882"
                           z3="4.23978"
                           zFract="0.15917984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60002"
                           xFract="0.16600314"
                           y3="1.55839"
                           yFract="0.17568739"
                           z3="4.11958"
                           zFract="0.15466701"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41961"
                           xFract="0.09767356"
                           y3="0.72606"
                           yFract="0.08185344"
                           z3="1.99406"
                           zFract="0.07486571"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72681"
                           xFract="0.10017218"
                           y3="2.94587"
                           yFract="0.33210698"
                           z3="2.06742"
                           zFract="0.07761997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93447"
                           xFract="0.34522398"
                           y3="0.69026"
                           yFract="0.07781747"
                           z3="2.16121"
                           zFract="0.08114126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3281"
                           xFract="0.34769448"
                           y3="3.06027"
                           yFract="0.34500403"
                           z3="2.06161"
                           zFract="0.07740184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02174"
                           xFract="0.27480179"
                           y3="2.09074"
                           yFract="0.23570264"
                           z3="26.59916"
                           zFract="0.99864855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94926"
                           xFract="0.28882701"
                           y3="8.64459"
                           yFract="0.97456055"
                           z3="26.61329"
                           zFract="0.99917905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54305"
                           xFract="0.02372826"
                           y3="2.25169"
                           yFract="0.25384758"
                           z3="26.57945"
                           zFract="0.99790855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35659"
                           xFract="0.05870152"
                           y3="3.04034"
                           yFract="0.3427572"
                           z3="14.4565"
                           zFract="0.5427601"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21045"
                           xFract="0.07936145"
                           y3="0.68865"
                           yFract="0.07763597"
                           z3="14.51655"
                           zFract="0.54501464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67175"
                           xFract="0.01348704"
                           y3="4.38834"
                           yFract="0.49472596"
                           z3="0.05245"
                           zFract="0.0019692"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27653"
                           xFract="0.31729222"
                           y3="5.24235"
                           yFract="0.59100403"
                           z3="14.56522"
                           zFract="0.54684192"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.50819"
                           xFract="0.31695501"
                           y3="7.38163"
                           yFract="0.8321789"
                           z3="14.64738"
                           zFract="0.54992657"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.42129"
                           xFract="0.2548628"
                           y3="6.60061"
                           yFract="0.74412946"
                           z3="12.5063"
                           zFract="0.46954108"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.08631"
                           xFract="0.25011416"
                           y3="4.3726"
                           yFract="0.49295148"
                           z3="12.53055"
                           zFract="0.47045153"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="13.97245"
                           xFract="0.99124292"
                           y3="6.61586"
                           yFract="0.74584869"
                           z3="12.53229"
                           zFract="0.47051686"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.44506"
                           xFract="0.00063629"
                           y3="4.22368"
                           yFract="0.47616277"
                           z3="12.49567"
                           zFract="0.46914198"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.00131"
                           xFract="0.42822194"
                           y3="7.99386"
                           yFract="0.90119955"
                           z3="10.41869"
                           zFract="0.39116309"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.6500"
                           xFract="0.42084685"
                           y3="5.78416"
                           yFract="0.65208577"
                           z3="10.52463"
                           zFract="0.39514054"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.38334"
                           xFract="0.17637729"
                           y3="7.92725"
                           yFract="0.89369017"
                           z3="10.43748"
                           zFract="0.39186855"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.1124"
                           xFract="0.17130851"
                           y3="5.81584"
                           yFract="0.65565726"
                           z3="10.45251"
                           zFract="0.39243284"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.93535"
                           xFract="0.40655308"
                           y3="8.26403"
                           yFract="0.93165756"
                           z3="4.15574"
                           zFract="0.15602462"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.70493"
                           xFract="0.41737184"
                           y3="5.94095"
                           yFract="0.66976172"
                           z3="4.26377"
                           zFract="0.16008053"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.32239"
                           xFract="0.14938883"
                           y3="8.30047"
                           yFract="0.93576568"
                           z3="4.17075"
                           zFract="0.15658816"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.13607"
                           xFract="0.16300815"
                           y3="6.00409"
                           yFract="0.6768799"
                           z3="4.20143"
                           zFract="0.15774002"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.93246"
                           xFract="0.08968189"
                           y3="5.22022"
                           yFract="0.58850917"
                           z3="2.18784"
                           zFract="0.08214106"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.04451"
                           xFract="0.07508066"
                           y3="7.40538"
                           yFract="0.83485639"
                           z3="2.14186"
                           zFract="0.08041477"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.48597"
                           xFract="0.33970821"
                           y3="5.20744"
                           yFract="0.5870684"
                           z3="2.13606"
                           zFract="0.08019701"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.67781"
                           xFract="0.3266374"
                           y3="7.50365"
                           yFract="0.845935"
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               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34541"
                           xFract="0.03197836"
                           y3="8.69121"
                           yFract="0.97981632"
                           z3="0.04443"
                           zFract="0.0016681"/>
                     <atom elementType="Cu"
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                           x3="3.67404"
                           xFract="0.31522774"
                           y3="0.77133"
                           yFract="0.08695702"
                           z3="14.64681"
                           zFract="0.54990517"/>
                     <atom elementType="Cu"
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                           x3="5.00364"
                           xFract="0.32073631"
                           y3="2.97654"
                           yFract="0.33556461"
                           z3="14.49563"
                           zFract="0.54422921"/>
                     <atom elementType="Cu"
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                           x3="3.74212"
                           xFract="0.24931568"
                           y3="2.05856"
                           yFract="0.23207479"
                           z3="12.50781"
                           zFract="0.46959777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64181"
                           xFract="0.25086362"
                           y3="8.78556"
                           yFract="0.99045301"
                           z3="12.4820"
                           zFract="0.46862875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.40378"
                           xFract="0.99384054"
                           y3="2.12071"
                           yFract="0.23908136"
                           z3="12.50512"
                           zFract="0.46949678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24062"
                           xFract="0.98951438"
                           y3="8.84306"
                           yFract="0.99693536"
                           z3="12.47837"
                           zFract="0.46849247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38933"
                           xFract="0.42263235"
                           y3="3.56894"
                           yFract="0.40234969"
                           z3="10.49028"
                           zFract="0.39385089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0331"
                           xFract="0.41176572"
                           y3="1.41266"
                           yFract="0.1592583"
                           z3="10.38819"
                           zFract="0.39001799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74019"
                           xFract="0.17157471"
                           y3="3.43438"
                           yFract="0.38717987"
                           z3="10.52863"
                           zFract="0.39529072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46433"
                           xFract="0.16796972"
                           y3="1.28848"
                           yFract="0.14525869"
                           z3="10.38701"
                           zFract="0.38997369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.52036"
                           xFract="0.42125869"
                           y3="3.82026"
                           yFract="0.43068262"
                           z3="4.21895"
                           zFract="0.15839779"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16487"
                           xFract="0.40946828"
                           y3="1.68165"
                           yFract="0.18958328"
                           z3="4.14859"
                           zFract="0.15575617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95856"
                           xFract="0.17330566"
                           y3="3.7819"
                           yFract="0.42635805"
                           z3="4.24038"
                           zFract="0.15920237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59089"
                           xFract="0.16515459"
                           y3="1.55763"
                           yFract="0.17560171"
                           z3="4.10989"
                           zFract="0.15430321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.41323"
                           xFract="0.09689114"
                           y3="0.72889"
                           yFract="0.08217248"
                           z3="1.99458"
                           zFract="0.07488524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73362"
                           xFract="0.10085397"
                           y3="2.94557"
                           yFract="0.33207316"
                           z3="2.0639"
                           zFract="0.07748781"/>
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                           id="a26"
                           x3="3.93977"
                           xFract="0.34554583"
                           y3="0.69373"
                           yFract="0.07820867"
                           z3="2.16014"
                           zFract="0.08110108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33482"
                           xFract="0.34836467"
                           y3="3.06002"
                           yFract="0.34497585"
                           z3="2.06324"
                           zFract="0.07746303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02057"
                           xFract="0.27389728"
                           y3="2.10476"
                           yFract="0.23728321"
                           z3="26.59739"
                           zFract="0.99858209"/>
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                           id="a29"
                           x3="7.95465"
                           xFract="0.2891306"
                           y3="8.64854"
                           yFract="0.97500586"
                           z3="26.61182"
                           zFract="0.99912386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.54108"
                           xFract="0.02373434"
                           y3="2.24817"
                           yFract="0.25345075"
                           z3="26.58882"
                           zFract="0.99826034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36038"
                           xFract="0.05970907"
                           y3="3.02903"
                           yFract="0.34148215"
                           z3="14.44723"
                           zFract="0.54241206"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20798"
                           xFract="0.07931139"
                           y3="0.68526"
                           yFract="0.07725379"
                           z3="14.50535"
                           zFract="0.54459414"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67205"
                           xFract="0.01380268"
                           y3="4.38326"
                           yFract="0.49415325"
                           z3="0.05346"
                           zFract="0.00200712"/>
                     <atom elementType="Cu"
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                           xFract="0.31651463"
                           y3="5.23827"
                           yFract="0.59054406"
                           z3="14.57921"
                           zFract="0.54736717"/>
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                           y3="7.38131"
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                           z3="14.65898"
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                           y3="6.60934"
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                           xFract="0.99145848"
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                           zFract="0.47071472"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.16707"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.21488"
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                           z3="2.18192"
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                     <atom elementType="Cu"
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                           y3="7.40512"
                           yFract="0.83482708"
                           z3="2.14087"
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                     <atom elementType="Cu"
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                           y3="5.2102"
                           yFract="0.58737955"
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                     <atom elementType="Cu"
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                           y3="7.49465"
                           yFract="0.84492038"
                           z3="2.00968"
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                     <atom elementType="Cu"
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                           xFract="0.28783696"
                           y3="6.50944"
                           yFract="0.73385128"
                           z3="0.01366"
                           zFract="0.00051286"/>
                     <atom elementType="Cu"
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                           xFract="0.28561955"
                           y3="4.21141"
                           yFract="0.47477949"
                           z3="26.55655"
                           zFract="0.99704878"/>
                     <atom elementType="Cu"
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                           x3="4.02992"
                           xFract="0.0348517"
                           y3="6.36174"
                           yFract="0.7172001"
                           z3="0.05496"
                           zFract="0.00206344"/>
                     <atom elementType="Cu"
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                           x3="5.00646"
                           xFract="0.06901068"
                           y3="7.44716"
                           yFract="0.83956652"
                           z3="14.48034"
                           zFract="0.54365516"/>
                     <atom elementType="Cu"
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                           x3="3.69047"
                           xFract="0.06621923"
                           y3="5.21732"
                           yFract="0.58818223"
                           z3="14.50265"
                           zFract="0.54449277"/>
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                           id="a65"
                           x3="10.39223"
                           xFract="0.52942062"
                           y3="8.60769"
                           yFract="0.97040058"
                           z3="26.52976"
                           zFract="0.99604297"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.94261"
                           xFract="0.82555309"
                           y3="0.84334"
                           yFract="0.09507517"
                           z3="14.61071"
                           zFract="0.54854982"/>
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               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34769"
                           xFract="0.03205102"
                           y3="8.69387"
                           yFract="0.9801162"
                           z3="0.04309"
                           zFract="0.00161779"/>
                     <atom elementType="Cu"
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                           x3="3.67141"
                           xFract="0.31494334"
                           y3="0.77182"
                           yFract="0.08701226"
                           z3="14.63729"
                           zFract="0.54954775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99495"
                           xFract="0.32002035"
                           y3="2.97419"
                           yFract="0.33529968"
                           z3="14.49298"
                           zFract="0.54412972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74341"
                           xFract="0.24918234"
                           y3="2.06316"
                           yFract="0.23259337"
                           z3="12.50119"
                           zFract="0.46934923"/>
                     <atom elementType="Cu"
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                           x3="7.64309"
                           xFract="0.2511188"
                           y3="8.78325"
                           yFract="0.99019259"
                           z3="12.47628"
                           zFract="0.468414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.41067"
                           xFract="0.99414007"
                           y3="2.12733"
                           yFract="0.23982767"
                           z3="12.50322"
                           zFract="0.46942544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24136"
                           xFract="0.98987974"
                           y3="8.83786"
                           yFract="0.99634913"
                           z3="12.48518"
                           zFract="0.46874814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39545"
                           xFract="0.42318476"
                           y3="3.56974"
                           yFract="0.40243988"
                           z3="10.50005"
                           zFract="0.3942177"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.04654"
                           xFract="0.41368781"
                           y3="1.40184"
                           yFract="0.15803849"
                           z3="10.38233"
                           zFract="0.38979798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74313"
                           xFract="0.17164642"
                           y3="3.4382"
                           yFract="0.38761053"
                           z3="10.52091"
                           zFract="0.39500088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46621"
                           xFract="0.16799769"
                           y3="1.29124"
                           yFract="0.14556984"
                           z3="10.37596"
                           zFract="0.38955882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.51328"
                           xFract="0.4200235"
                           y3="3.82991"
                           yFract="0.43177053"
                           z3="4.22165"
                           zFract="0.15849916"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16447"
                           xFract="0.41017611"
                           y3="1.6684"
                           yFract="0.18808952"
                           z3="4.15051"
                           zFract="0.15582826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95901"
                           xFract="0.17314554"
                           y3="3.78552"
                           yFract="0.42676616"
                           z3="4.24044"
                           zFract="0.15920462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58173"
                           xFract="0.16429354"
                           y3="1.55704"
                           yFract="0.17553519"
                           z3="4.10083"
                           zFract="0.15396305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.40692"
                           xFract="0.09610316"
                           y3="0.73194"
                           yFract="0.08251633"
                           z3="1.99526"
                           zFract="0.07491077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74104"
                           xFract="0.10157897"
                           y3="2.94556"
                           yFract="0.33207203"
                           z3="2.06073"
                           zFract="0.0773688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94529"
                           xFract="0.34584746"
                           y3="0.69794"
                           yFract="0.07868329"
                           z3="2.1581"
                           zFract="0.08102449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34096"
                           xFract="0.34901092"
                           y3="3.05919"
                           yFract="0.34488228"
                           z3="2.0650"
                           zFract="0.07752911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01962"
                           xFract="0.27303905"
                           y3="2.11834"
                           yFract="0.23881417"
                           z3="26.59605"
                           zFract="0.99853179"/>
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                           id="a29"
                           x3="7.95948"
                           xFract="0.28930623"
                           y3="8.65379"
                           yFract="0.97559773"
                           z3="26.60988"
                           zFract="0.99905102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53875"
                           xFract="0.02376052"
                           y3="2.24367"
                           yFract="0.25294343"
                           z3="26.59797"
                           zFract="0.99860387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36427"
                           xFract="0.06074781"
                           y3="3.01734"
                           yFract="0.34016426"
                           z3="14.43935"
                           zFract="0.54211621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20537"
                           xFract="0.07921609"
                           y3="0.68243"
                           yFract="0.07693475"
                           z3="14.49462"
                           zFract="0.54419129"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67263"
                           xFract="0.01415074"
                           y3="4.37809"
                           yFract="0.49357041"
                           z3="0.05445"
                           zFract="0.00204429"/>
                     <atom elementType="Cu"
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                           xFract="0.31574949"
                           y3="5.2339"
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                           z3="14.59322"
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                           y3="7.38128"
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                           z3="14.67018"
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                     <atom elementType="Cu"
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                           z3="2.17599"
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                           y3="7.4048"
                           yFract="0.834791"
                           z3="2.13959"
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                     <atom elementType="Cu"
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                           y3="5.21316"
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                           z3="2.01547"
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                     <atom elementType="Cu"
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                           y3="4.21549"
                           yFract="0.47523946"
                           z3="26.5659"
                           zFract="0.99739982"/>
                     <atom elementType="Cu"
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                           xFract="0.03456502"
                           y3="6.36835"
                           yFract="0.71794529"
                           z3="0.0489"
                           zFract="0.00183592"/>
                     <atom elementType="Cu"
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                           x3="5.00898"
                           xFract="0.06949233"
                           y3="7.44298"
                           yFract="0.83909528"
                           z3="14.48738"
                           zFract="0.54391947"/>
                     <atom elementType="Cu"
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                           xFract="0.06651921"
                           y3="5.21231"
                           yFract="0.58761742"
                           z3="14.49482"
                           zFract="0.5441988"/>
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                           x3="10.38888"
                           xFract="0.52898815"
                           y3="8.60956"
                           yFract="0.97061139"
                           z3="26.53536"
                           zFract="0.99625322"/>
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                           id="a66"
                           x3="8.94763"
                           xFract="0.82605842"
                           y3="0.84307"
                           yFract="0.09504473"
                           z3="14.61086"
                           zFract="0.54855545"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34973"
                           xFract="0.03210025"
                           y3="8.69653"
                           yFract="0.98041608"
                           z3="0.0416"
                           zFract="0.00156185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.66923"
                           xFract="0.31470739"
                           y3="0.77223"
                           yFract="0.08705848"
                           z3="14.6276"
                           zFract="0.54918394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98622"
                           xFract="0.31930499"
                           y3="2.97176"
                           yFract="0.33502573"
                           z3="14.49073"
                           zFract="0.54404524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74516"
                           xFract="0.24910405"
                           y3="2.06758"
                           yFract="0.23309167"
                           z3="12.49486"
                           zFract="0.46911157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64448"
                           xFract="0.25139262"
                           y3="8.7808"
                           yFract="0.98991639"
                           z3="12.47078"
                           zFract="0.46820751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.41751"
                           xFract="0.99444261"
                           y3="2.13381"
                           yFract="0.2405582"
                           z3="12.50123"
                           zFract="0.46935073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.24305"
                           xFract="0.990379"
                           y3="8.83193"
                           yFract="0.9956806"
                           z3="12.4921"
                           zFract="0.46900795"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40114"
                           xFract="0.42367773"
                           y3="3.57085"
                           yFract="0.40256502"
                           z3="10.50912"
                           zFract="0.39455823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0604"
                           xFract="0.41566725"
                           y3="1.39073"
                           yFract="0.15678599"
                           z3="10.37703"
                           zFract="0.38959899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74674"
                           xFract="0.17172718"
                           y3="3.44302"
                           yFract="0.38815392"
                           z3="10.51258"
                           zFract="0.39468813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46844"
                           xFract="0.16806547"
                           y3="1.2939"
                           yFract="0.14586972"
                           z3="10.36562"
                           zFract="0.38917061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.50589"
                           xFract="0.41879524"
                           y3="3.8389"
                           yFract="0.43278403"
                           z3="4.2240"
                           zFract="0.15858739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16403"
                           xFract="0.4109116"
                           y3="1.65459"
                           yFract="0.18653263"
                           z3="4.1527"
                           zFract="0.15591048"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95873"
                           xFract="0.17291923"
                           y3="3.78905"
                           yFract="0.42716412"
                           z3="4.23997"
                           zFract="0.15918698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57259"
                           xFract="0.16342316"
                           y3="1.55665"
                           yFract="0.17549122"
                           z3="4.09246"
                           zFract="0.15364881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.40075"
                           xFract="0.09531982"
                           y3="0.73515"
                           yFract="0.08287822"
                           z3="1.99609"
                           zFract="0.07494193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74897"
                           xFract="0.10233854"
                           y3="2.94582"
                           yFract="0.33210134"
                           z3="2.05793"
                           zFract="0.07726367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95093"
                           xFract="0.34612303"
                           y3="0.70282"
                           yFract="0.07923344"
                           z3="2.15509"
                           zFract="0.08091148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34651"
                           xFract="0.34963451"
                           y3="3.05774"
                           yFract="0.34471881"
                           z3="2.06693"
                           zFract="0.07760157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0189"
                           xFract="0.27223033"
                           y3="2.13144"
                           yFract="0.24029102"
                           z3="26.5951"
                           zFract="0.99849612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.96367"
                           xFract="0.28934892"
                           y3="8.66029"
                           yFract="0.97633051"
                           z3="26.60759"
                           zFract="0.99896505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53607"
                           xFract="0.02380551"
                           y3="2.23823"
                           yFract="0.25233015"
                           z3="26.60688"
                           zFract="0.99893839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36825"
                           xFract="0.06181168"
                           y3="3.00536"
                           yFract="0.33881367"
                           z3="14.43282"
                           zFract="0.54187105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20263"
                           xFract="0.0790754"
                           y3="0.68018"
                           yFract="0.07668109"
                           z3="14.48439"
                           zFract="0.54380721"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67345"
                           xFract="0.01452165"
                           y3="4.37293"
                           yFract="0.49298869"
                           z3="0.05541"
                           zFract="0.00208033"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24554"
                           xFract="0.31500275"
                           y3="5.22929"
                           yFract="0.58953169"
                           z3="14.60716"
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                           xFract="0.31805191"
                           y3="7.3815"
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                     <atom elementType="Cu"
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                           y3="6.62281"
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                           z3="12.54513"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.19548"
                           zFract="0.15751663"/>
                     <atom elementType="Cu"
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                           y3="5.20283"
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                           z3="2.17008"
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                     <atom elementType="Cu"
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                           y3="7.4044"
                           yFract="0.83474591"
                           z3="2.13803"
                           zFract="0.08027098"/>
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                           z3="2.12477"
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                           xFract="0.3259124"
                           y3="7.47399"
                           yFract="0.84259124"
                           z3="2.02244"
                           zFract="0.07593122"/>
                     <atom elementType="Cu"
                           id="a60"
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                           y3="6.50859"
                           yFract="0.73375545"
                           z3="0.00736"
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                     <atom elementType="Cu"
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                           xFract="0.28443208"
                           y3="4.2203"
                           yFract="0.47578172"
                           z3="26.57527"
                           zFract="0.99775161"/>
                     <atom elementType="Cu"
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                           x3="4.03183"
                           xFract="0.03423775"
                           y3="6.37594"
                           yFract="0.71880096"
                           z3="0.04274"
                           zFract="0.00160465"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.01152"
                           xFract="0.06999116"
                           y3="7.43853"
                           yFract="0.83859361"
                           z3="14.49491"
                           zFract="0.54420218"/>
                     <atom elementType="Cu"
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                           x3="3.69073"
                           xFract="0.06682183"
                           y3="5.20708"
                           yFract="0.58702781"
                           z3="14.4874"
                           zFract="0.54392022"/>
                     <atom elementType="Cu"
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                           x3="10.38589"
                           xFract="0.52851528"
                           y3="8.61277"
                           yFract="0.97097328"
                           z3="26.54104"
                           zFract="0.99646647"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.95223"
                           xFract="0.82653515"
                           y3="0.84258"
                           yFract="0.09498949"
                           z3="14.61112"
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               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35153"
                           xFract="0.03212549"
                           y3="8.6992"
                           yFract="0.98071709"
                           z3="0.03997"
                           zFract="0.00150065"/>
                     <atom elementType="Cu"
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                           x3="3.66748"
                           xFract="0.3145185"
                           y3="0.77255"
                           yFract="0.08709456"
                           z3="14.61775"
                           zFract="0.54881413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97753"
                           xFract="0.31859635"
                           y3="2.96928"
                           yFract="0.33474614"
                           z3="14.48885"
                           zFract="0.54397466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74738"
                           xFract="0.24908235"
                           y3="2.07181"
                           yFract="0.23356854"
                           z3="12.48876"
                           zFract="0.46888255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64598"
                           xFract="0.25168224"
                           y3="8.77826"
                           yFract="0.98963003"
                           z3="12.4655"
                           zFract="0.46800927"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4242"
                           xFract="0.9947446"
                           y3="2.14004"
                           yFract="0.24126055"
                           z3="12.49914"
                           zFract="0.46927226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.2457"
                           xFract="0.99100581"
                           y3="8.8254"
                           yFract="0.99494443"
                           z3="12.49905"
                           zFract="0.46926888"/>
                     <atom elementType="Cu"
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                           x3="6.40639"
                           xFract="0.42411025"
                           y3="3.57227"
                           yFract="0.40272511"
                           z3="10.51739"
                           zFract="0.39486872"/>
                     <atom elementType="Cu"
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                           x3="5.07457"
                           xFract="0.41768541"
                           y3="1.37947"
                           yFract="0.15551658"
                           z3="10.37236"
                           zFract="0.38942366"/>
                     <atom elementType="Cu"
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                           x3="3.75104"
                           xFract="0.17182176"
                           y3="3.44879"
                           yFract="0.38880441"
                           z3="10.50369"
                           zFract="0.39435436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47102"
                           xFract="0.16817306"
                           y3="1.29646"
                           yFract="0.14615832"
                           z3="10.35606"
                           zFract="0.38881169"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49824"
                           xFract="0.41758444"
                           y3="3.84713"
                           yFract="0.43371185"
                           z3="4.2260"
                           zFract="0.15866248"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16355"
                           xFract="0.41166854"
                           y3="1.64033"
                           yFract="0.18492501"
                           z3="4.15513"
                           zFract="0.15600171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95775"
                           xFract="0.17263471"
                           y3="3.7924"
                           yFract="0.42754178"
                           z3="4.23897"
                           zFract="0.15914943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56352"
                           xFract="0.16254777"
                           y3="1.55647"
                           yFract="0.17547093"
                           z3="4.08479"
                           zFract="0.15336084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.39477"
                           xFract="0.0945494"
                           y3="0.73846"
                           yFract="0.08325137"
                           z3="1.99708"
                           zFract="0.0749791"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75731"
                           xFract="0.10312405"
                           y3="2.94633"
                           yFract="0.33215884"
                           z3="2.05555"
                           zFract="0.07717432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95663"
                           xFract="0.3463712"
                           y3="0.70829"
                           yFract="0.07985011"
                           z3="2.15115"
                           zFract="0.08076356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35147"
                           xFract="0.35023658"
                           y3="3.05565"
                           yFract="0.34448319"
                           z3="2.06908"
                           zFract="0.07768229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01843"
                           xFract="0.2714759"
                           y3="2.14401"
                           yFract="0.24170812"
                           z3="26.59453"
                           zFract="0.99847472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.96713"
                           xFract="0.28925325"
                           y3="8.66798"
                           yFract="0.97719746"
                           z3="26.60504"
                           zFract="0.99886931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.53305"
                           xFract="0.02386803"
                           y3="2.23189"
                           yFract="0.2516154"
                           z3="26.61554"
                           zFract="0.99926352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37232"
                           xFract="0.06289392"
                           y3="2.99321"
                           yFract="0.33744393"
                           z3="14.42759"
                           zFract="0.54167469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19983"
                           xFract="0.07889899"
                           y3="0.67846"
                           yFract="0.07648718"
                           z3="14.47472"
                           zFract="0.54344416"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67448"
                           xFract="0.014908"
                           y3="4.36786"
                           yFract="0.49241711"
                           z3="0.0563"
                           zFract="0.00211375"/>
                     <atom elementType="Cu"
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                           xFract="0.31428517"
                           y3="5.22444"
                           yFract="0.58898492"
                           z3="14.62093"
                           zFract="0.54893352"/>
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                           xFract="0.31847401"
                           y3="7.38191"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.4039"
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                           z3="2.1362"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.99810265"/>
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                           xFract="0.03386797"
                           y3="6.38444"
                           yFract="0.71975922"
                           z3="0.03651"
                           zFract="0.00137074"/>
                     <atom elementType="Cu"
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                           xFract="0.07050659"
                           y3="7.43382"
                           yFract="0.83806262"
                           z3="14.50292"
                           zFract="0.54450291"/>
                     <atom elementType="Cu"
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                           xFract="0.06712359"
                           y3="5.20164"
                           yFract="0.58641453"
                           z3="14.4804"
                           zFract="0.54365741"/>
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                           x3="10.38332"
                           xFract="0.52800564"
                           y3="8.61736"
                           yFract="0.97149074"
                           z3="26.54673"
                           zFract="0.9966801"/>
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                           x3="8.95639"
                           xFract="0.82698076"
                           y3="0.84188"
                           yFract="0.09491058"
                           z3="14.61148"
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               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.35308"
                           xFract="0.03212406"
                           y3="8.70191"
                           yFract="0.98102261"
                           z3="0.03817"
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                     <atom elementType="Cu"
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                           x3="3.66616"
                           xFract="0.31437778"
                           y3="0.77276"
                           yFract="0.08711823"
                           z3="14.60776"
                           zFract="0.54843906"/>
                     <atom elementType="Cu"
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                           x3="4.96893"
                           xFract="0.3178982"
                           y3="2.96677"
                           yFract="0.33446317"
                           z3="14.48731"
                           zFract="0.54391684"/>
                     <atom elementType="Cu"
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                           x3="3.75007"
                           xFract="0.24911951"
                           y3="2.07581"
                           yFract="0.23401949"
                           z3="12.48282"
                           zFract="0.46865954"/>
                     <atom elementType="Cu"
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                           x3="7.6476"
                           xFract="0.25198527"
                           y3="8.77569"
                           yFract="0.9893403"
                           z3="12.46043"
                           zFract="0.46781892"/>
                     <atom elementType="Cu"
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                           x3="11.43067"
                           xFract="0.99504314"
                           y3="2.14595"
                           yFract="0.24192683"
                           z3="12.49688"
                           zFract="0.46918741"/>
                     <atom elementType="Cu"
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                           x3="15.24926"
                           xFract="0.9917474"
                           y3="8.81841"
                           yFract="0.9941564"
                           z3="12.50594"
                           zFract="0.46952756"/>
                     <atom elementType="Cu"
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                           x3="6.4112"
                           xFract="0.42448291"
                           y3="3.57399"
                           yFract="0.40291901"
                           z3="10.52478"
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                     <atom elementType="Cu"
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                           x3="5.08889"
                           xFract="0.41972103"
                           y3="1.36816"
                           yFract="0.15424153"
                           z3="10.36838"
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                     <atom elementType="Cu"
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                           x3="3.75604"
                           xFract="0.17193564"
                           y3="3.45543"
                           yFract="0.38955298"
                           z3="10.49425"
                           zFract="0.39399994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47398"
                           xFract="0.16832395"
                           y3="1.29891"
                           yFract="0.14643453"
                           z3="10.34736"
                           zFract="0.38848505"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.49039"
                           xFract="0.41640259"
                           y3="3.8545"
                           yFract="0.43454272"
                           z3="4.22762"
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                     <atom elementType="Cu"
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                           x3="5.16305"
                           xFract="0.41244214"
                           y3="1.62574"
                           yFract="0.18328019"
                           z3="4.15781"
                           zFract="0.15610233"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95606"
                           xFract="0.17229497"
                           y3="3.7955"
                           yFract="0.42789127"
                           z3="4.23746"
                           zFract="0.15909274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55459"
                           xFract="0.16167366"
                           y3="1.55651"
                           yFract="0.17547544"
                           z3="4.07789"
                           zFract="0.15310179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38903"
                           xFract="0.09380072"
                           y3="0.7418"
                           yFract="0.08362791"
                           z3="1.99821"
                           zFract="0.07502152"/>
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                           id="a25"
                           x3="2.76594"
                           xFract="0.10392434"
                           y3="2.94708"
                           yFract="0.33224339"
                           z3="2.05358"
                           zFract="0.07710036"/>
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                           x3="3.96231"
                           xFract="0.34658923"
                           y3="0.71426"
                           yFract="0.08052315"
                           z3="2.14632"
                           zFract="0.08058222"/>
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                           id="a27"
                           x3="5.35585"
                           xFract="0.35081922"
                           y3="3.0529"
                           yFract="0.34417317"
                           z3="2.0715"
                           zFract="0.07777315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01821"
                           xFract="0.27077912"
                           y3="2.15599"
                           yFract="0.2430587"
                           z3="26.59433"
                           zFract="0.99846721"/>
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                           id="a29"
                           x3="7.9698"
                           xFract="0.28901958"
                           y3="8.67675"
                           yFract="0.97818616"
                           z3="26.60234"
                           zFract="0.99876794"/>
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                           id="a30"
                           x3="1.52972"
                           xFract="0.02394764"
                           y3="2.22471"
                           yFract="0.25080595"
                           z3="26.62391"
                           zFract="0.99957777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37646"
                           xFract="0.06398693"
                           y3="2.98099"
                           yFract="0.33606629"
                           z3="14.42363"
                           zFract="0.54152602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1970"
                           xFract="0.0786892"
                           y3="0.67728"
                           yFract="0.07635416"
                           z3="14.46563"
                           zFract="0.54310288"/>
                     <atom elementType="Cu"
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                           x3="2.67568"
                           xFract="0.01530024"
                           y3="4.36298"
                           yFract="0.49186696"
                           z3="0.05709"
                           zFract="0.00214341"/>
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                           xFract="0.31360634"
                           y3="5.21937"
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                           y3="7.38247"
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                     <atom elementType="Cu"
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                           y3="5.22292"
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                           y3="4.23213"
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                           zFract="0.99845182"/>
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                           yFract="0.72081218"
                           z3="0.03023"
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                     <atom elementType="Cu"
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                           xFract="0.07103416"
                           y3="7.42886"
                           yFract="0.83750344"
                           z3="14.51141"
                           zFract="0.54482166"/>
                     <atom elementType="Cu"
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                           zFract="0.54341149"/>
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                           xFract="0.52746127"
                           y3="8.62338"
                           yFract="0.97216941"
                           z3="26.5524"
                           zFract="0.99689297"/>
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                           x3="8.96009"
                           xFract="0.82739499"
                           y3="0.84094"
                           yFract="0.09480461"
                           z3="14.61196"
                           zFract="0.54859675"/>
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               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35437"
                           xFract="0.0320933"
                           y3="8.70469"
                           yFract="0.98133601"
                           z3="0.03622"
                           zFract="0.00135986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.66527"
                           xFract="0.31428638"
                           y3="0.77284"
                           yFract="0.08712725"
                           z3="14.59766"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96048"
                           xFract="0.31721468"
                           y3="2.96426"
                           yFract="0.3341802"
                           z3="14.48609"
                           zFract="0.54387104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75323"
                           xFract="0.2492144"
                           y3="2.0796"
                           yFract="0.23444676"
                           z3="12.47695"
                           zFract="0.46843915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64934"
                           xFract="0.25229776"
                           y3="8.77316"
                           yFract="0.98905508"
                           z3="12.45556"
                           zFract="0.46763608"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.43683"
                           xFract="0.99533454"
                           y3="2.15145"
                           yFract="0.24254688"
                           z3="12.49444"
                           zFract="0.4690958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25368"
                           xFract="0.99258986"
                           y3="8.81112"
                           yFract="0.99333455"
                           z3="12.51265"
                           zFract="0.46977949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41556"
                           xFract="0.42479416"
                           y3="3.57602"
                           yFract="0.40314787"
                           z3="10.5312"
                           zFract="0.39538721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10324"
                           xFract="0.42175564"
                           y3="1.35692"
                           yFract="0.15297437"
                           z3="10.36514"
                           zFract="0.38915259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76175"
                           xFract="0.17207374"
                           y3="3.46287"
                           yFract="0.39039174"
                           z3="10.48431"
                           zFract="0.39362675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.47731"
                           xFract="0.16851829"
                           y3="1.30123"
                           yFract="0.14669608"
                           z3="10.33958"
                           zFract="0.38819296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48241"
                           xFract="0.41526216"
                           y3="3.86091"
                           yFract="0.43526536"
                           z3="4.22887"
                           zFract="0.15877024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16251"
                           xFract="0.41322479"
                           y3="1.61092"
                           yFract="0.18160943"
                           z3="4.1607"
                           zFract="0.15621084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95371"
                           xFract="0.17190939"
                           y3="3.79827"
                           yFract="0.42820355"
                           z3="4.23544"
                           zFract="0.1590169"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54586"
                           xFract="0.16080554"
                           y3="1.55679"
                           yFract="0.17550701"
                           z3="4.07176"
                           zFract="0.15287164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.38357"
                           xFract="0.0930805"
                           y3="0.74512"
                           yFract="0.0840022"
                           z3="1.9995"
                           zFract="0.07506996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77475"
                           xFract="0.10473037"
                           y3="2.94804"
                           yFract="0.33235162"
                           z3="2.05207"
                           zFract="0.07704366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9679"
                           xFract="0.34677424"
                           y3="0.72066"
                           yFract="0.08124466"
                           z3="2.14066"
                           zFract="0.08036972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35964"
                           xFract="0.35138203"
                           y3="3.04948"
                           yFract="0.34378761"
                           z3="2.0742"
                           zFract="0.07787452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01826"
                           xFract="0.27014479"
                           y3="2.16733"
                           yFract="0.24433713"
                           z3="26.59448"
                           zFract="0.99847284"/>
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                           id="a29"
                           x3="7.97163"
                           xFract="0.28864641"
                           y3="8.68654"
                           yFract="0.97928985"
                           z3="26.59959"
                           zFract="0.99866469"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52611"
                           xFract="0.02404444"
                           y3="2.21674"
                           yFract="0.24990744"
                           z3="26.63199"
                           zFract="0.99988113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38068"
                           xFract="0.06508607"
                           y3="2.9688"
                           yFract="0.33469203"
                           z3="14.42087"
                           zFract="0.54142239"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19419"
                           xFract="0.07845318"
                           y3="0.6766"
                           yFract="0.07627749"
                           z3="14.45718"
                           zFract="0.54278563"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67703"
                           xFract="0.01569303"
                           y3="4.35835"
                           yFract="0.49134499"
                           z3="0.05777"
                           zFract="0.00216894"/>
                     <atom elementType="Cu"
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                           xFract="0.31297045"
                           y3="5.21411"
                           yFract="0.58782035"
                           z3="14.6477"
                           zFract="0.54993858"/>
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                           xFract="0.31939858"
                           y3="7.38314"
                           yFract="0.83234913"
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                           y3="6.6507"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.14857"
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                           z3="2.15235"
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                     <atom elementType="Cu"
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                           y3="7.40258"
                           yFract="0.83454073"
                           z3="2.13175"
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                     <atom elementType="Cu"
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                           y3="5.22632"
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                     <atom elementType="Cu"
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                           y3="7.43881"
                           yFract="0.83862517"
                           z3="2.0491"
                           zFract="0.07693216"/>
                     <atom elementType="Cu"
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                           yFract="0.73347474"
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                           xFract="0.28221285"
                           y3="4.23918"
                           yFract="0.47791018"
                           z3="26.60312"
                           zFract="0.99879722"/>
                     <atom elementType="Cu"
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                           xFract="0.03299601"
                           y3="6.40391"
                           yFract="0.7219542"
                           z3="0.02395"
                           zFract="0.00089919"/>
                     <atom elementType="Cu"
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                           x3="5.01912"
                           xFract="0.0715708"
                           y3="7.42367"
                           yFract="0.83691834"
                           z3="14.52039"
                           zFract="0.54515881"/>
                     <atom elementType="Cu"
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                           x3="3.69001"
                           xFract="0.06770077"
                           y3="5.19024"
                           yFract="0.58512933"
                           z3="14.46775"
                           zFract="0.54318247"/>
                     <atom elementType="Cu"
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                           x3="10.37966"
                           xFract="0.52688902"
                           y3="8.63083"
                           yFract="0.9730093"
                           z3="26.5580"
                           zFract="0.99710322"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96333"
                           xFract="0.8277784"
                           y3="0.83975"
                           yFract="0.09467045"
                           z3="14.61257"
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               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35541"
                           xFract="0.03203307"
                           y3="8.70756"
                           yFract="0.98165957"
                           z3="0.0341"
                           zFract="0.00128026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.6648"
                           xFract="0.314245"
                           y3="0.77276"
                           yFract="0.08711823"
                           z3="14.58749"
                           zFract="0.54767804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95224"
                           xFract="0.31655055"
                           y3="2.96177"
                           yFract="0.33389949"
                           z3="14.48517"
                           zFract="0.5438365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75684"
                           xFract="0.24936561"
                           y3="2.08317"
                           yFract="0.23484923"
                           z3="12.4711"
                           zFract="0.46821952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.65119"
                           xFract="0.25261592"
                           y3="8.77072"
                           yFract="0.98878"
                           z3="12.45088"
                           zFract="0.46746037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44265"
                           xFract="0.9956181"
                           y3="2.1565"
                           yFract="0.24311619"
                           z3="12.49177"
                           zFract="0.46899556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.25886"
                           xFract="0.99351554"
                           y3="8.80367"
                           yFract="0.99249467"
                           z3="12.51912"
                           zFract="0.4700224"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41946"
                           xFract="0.42504359"
                           y3="3.57835"
                           yFract="0.40341054"
                           z3="10.53657"
                           zFract="0.39558882"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11746"
                           xFract="0.42376684"
                           y3="1.34587"
                           yFract="0.15172863"
                           z3="10.36268"
                           zFract="0.38906023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76816"
                           xFract="0.17223903"
                           y3="3.47104"
                           yFract="0.39131279"
                           z3="10.47393"
                           zFract="0.39323704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48104"
                           xFract="0.16875789"
                           y3="1.30344"
                           yFract="0.14694522"
                           z3="10.33277"
                           zFract="0.38793728"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47436"
                           xFract="0.41417127"
                           y3="3.86632"
                           yFract="0.43587526"
                           z3="4.22973"
                           zFract="0.15880252"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16194"
                           xFract="0.41401129"
                           y3="1.59598"
                           yFract="0.17992515"
                           z3="4.16378"
                           zFract="0.15632647"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95071"
                           xFract="0.17148178"
                           y3="3.80066"
                           yFract="0.42847299"
                           z3="4.23296"
                           zFract="0.15892379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53739"
                           xFract="0.15994985"
                           y3="1.5573"
                           yFract="0.1755645"
                           z3="4.06643"
                           zFract="0.15267153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.37842"
                           xFract="0.09239506"
                           y3="0.74836"
                           yFract="0.08436746"
                           z3="2.00093"
                           zFract="0.07512364"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78362"
                           xFract="0.10553155"
                           y3="2.94919"
                           yFract="0.33248127"
                           z3="2.0510"
                           zFract="0.07700349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97334"
                           xFract="0.34692544"
                           y3="0.7274"
                           yFract="0.08200451"
                           z3="2.13423"
                           zFract="0.08012831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36285"
                           xFract="0.35192598"
                           y3="3.04539"
                           yFract="0.34332651"
                           z3="2.07722"
                           zFract="0.0779879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01857"
                           xFract="0.26957361"
                           y3="2.1780"
                           yFract="0.24554003"
                           z3="26.59495"
                           zFract="0.99849049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.97257"
                           xFract="0.28813448"
                           y3="8.69725"
                           yFract="0.98049725"
                           z3="26.59687"
                           zFract="0.99856257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.52224"
                           xFract="0.02415475"
                           y3="2.20808"
                           yFract="0.24893114"
                           z3="0.00462"
                           zFract="0.00017345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38494"
                           xFract="0.06618123"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="14.41925"
                           zFract="0.54136157"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19145"
                           xFract="0.07819694"
                           y3="0.6764"
                           yFract="0.07625495"
                           z3="14.44939"
                           zFract="0.54249316"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67847"
                           xFract="0.016076"
                           y3="4.35405"
                           yFract="0.49086022"
                           z3="0.05831"
                           zFract="0.00218921"/>
                     <atom elementType="Cu"
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                           xFract="0.31238529"
                           y3="5.20866"
                           yFract="0.58720594"
                           z3="14.66057"
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                           xFract="0.3198979"
                           y3="7.38386"
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                           z3="14.71905"
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                           y3="6.65785"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.1754"
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                           y3="7.40173"
                           yFract="0.8344449"
                           z3="2.12916"
                           zFract="0.07993796"/>
                     <atom elementType="Cu"
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                           y3="5.22971"
                           yFract="0.58957904"
                           z3="2.10893"
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                           y3="7.42662"
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                           z3="2.05942"
                           zFract="0.07731961"/>
                     <atom elementType="Cu"
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                           xFract="0.27894772"
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                           yFract="0.7333744"
                           z3="26.6278"
                           zFract="0.99972382"/>
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                           xFract="0.28136091"
                           y3="4.24695"
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                           z3="26.61222"
                           zFract="0.99913888"/>
                     <atom elementType="Cu"
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                           x3="4.03635"
                           xFract="0.03249253"
                           y3="6.41473"
                           yFract="0.72317401"
                           z3="0.01768"
                           zFract="0.00066378"/>
                     <atom elementType="Cu"
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                           x3="5.02156"
                           xFract="0.07211453"
                           y3="7.41825"
                           yFract="0.83630731"
                           z3="14.52984"
                           zFract="0.5455136"/>
                     <atom elementType="Cu"
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                           xFract="0.06796921"
                           y3="5.1843"
                           yFract="0.58445968"
                           z3="14.46212"
                           zFract="0.5429711"/>
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                           x3="10.37867"
                           xFract="0.52629181"
                           y3="8.63971"
                           yFract="0.9740104"
                           z3="26.56352"
                           zFract="0.99731047"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.9661"
                           xFract="0.82813114"
                           y3="0.83829"
                           yFract="0.09450585"
                           z3="14.61329"
                           zFract="0.54864668"/>
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               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35619"
                           xFract="0.03194124"
                           y3="8.71054"
                           yFract="0.98199552"
                           z3="0.03181"
                           zFract="0.00119429"/>
                     <atom elementType="Cu"
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                           x3="3.66472"
                           xFract="0.31425185"
                           y3="0.7725"
                           yFract="0.08708892"
                           z3="14.57726"
                           zFract="0.54729396"/>
                     <atom elementType="Cu"
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                           x3="4.94428"
                           xFract="0.3159115"
                           y3="2.95932"
                           yFract="0.33362329"
                           z3="14.48454"
                           zFract="0.54381284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76088"
                           xFract="0.24956953"
                           y3="2.08655"
                           yFract="0.23523028"
                           z3="12.46519"
                           zFract="0.46799763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.65315"
                           xFract="0.25293637"
                           y3="8.76843"
                           yFract="0.98852184"
                           z3="12.44639"
                           zFract="0.4672918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.44806"
                           xFract="0.99589038"
                           y3="2.16104"
                           yFract="0.24362802"
                           z3="12.48887"
                           zFract="0.46888668"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.26472"
                           xFract="0.99450874"
                           y3="8.7962"
                           yFract="0.99165253"
                           z3="12.52525"
                           zFract="0.47025255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42291"
                           xFract="0.42523274"
                           y3="3.58097"
                           yFract="0.40370591"
                           z3="10.54084"
                           zFract="0.39574913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.1314"
                           xFract="0.42573324"
                           y3="1.33513"
                           yFract="0.15051784"
                           z3="10.36102"
                           zFract="0.38899791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77524"
                           xFract="0.17243254"
                           y3="3.47987"
                           yFract="0.39230826"
                           z3="10.46316"
                           zFract="0.39283269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48516"
                           xFract="0.1690412"
                           y3="1.30555"
                           yFract="0.1471831"
                           z3="10.3270"
                           zFract="0.38772065"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46631"
                           xFract="0.41314125"
                           y3="3.87065"
                           yFract="0.43636341"
                           z3="4.23019"
                           zFract="0.15881979"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16135"
                           xFract="0.41479921"
                           y3="1.58098"
                           yFract="0.1782341"
                           z3="4.16704"
                           zFract="0.15644887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9471"
                           xFract="0.1710194"
                           y3="3.80261"
                           yFract="0.42869282"
                           z3="4.23003"
                           zFract="0.15881379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52924"
                           xFract="0.15911243"
                           y3="1.55804"
                           yFract="0.17564793"
                           z3="4.06192"
                           zFract="0.1525022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3736"
                           xFract="0.0917486"
                           y3="0.75148"
                           yFract="0.0847192"
                           z3="2.00253"
                           zFract="0.07518372"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79243"
                           xFract="0.10631842"
                           y3="2.95049"
                           yFract="0.33262782"
                           z3="2.0504"
                           zFract="0.07698096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97858"
                           xFract="0.34704302"
                           y3="0.73439"
                           yFract="0.08279254"
                           z3="2.1271"
                           zFract="0.07986062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3655"
                           xFract="0.35245245"
                           y3="3.04064"
                           yFract="0.34279102"
                           z3="2.08059"
                           zFract="0.07811443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01916"
                           xFract="0.26906922"
                           y3="2.18797"
                           yFract="0.24666401"
                           z3="26.59572"
                           zFract="0.9985194"/>
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                           id="a29"
                           x3="7.97259"
                           xFract="0.2874865"
                           y3="8.70878"
                           yFract="0.9817971"
                           z3="26.59427"
                           zFract="0.99846496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.51815"
                           xFract="0.02427796"
                           y3="2.19881"
                           yFract="0.24788607"
                           z3="0.01208"
                           zFract="0.00045354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38924"
                           xFract="0.06726675"
                           y3="2.94494"
                           yFract="0.33200214"
                           z3="14.4187"
                           zFract="0.54134092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18883"
                           xFract="0.07792649"
                           y3="0.67666"
                           yFract="0.07628426"
                           z3="14.44231"
                           zFract="0.54222735"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67997"
                           xFract="0.01644229"
                           y3="4.35015"
                           yFract="0.49042055"
                           z3="0.05868"
                           zFract="0.0022031"/>
                     <atom elementType="Cu"
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                           xFract="0.31185869"
                           y3="5.20302"
                           yFract="0.5865701"
                           z3="14.67303"
                           zFract="0.55088958"/>
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                           xFract="0.32041938"
                           y3="7.38462"
                           yFract="0.83251598"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.14055"
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                           y3="7.40076"
                           yFract="0.83433555"
                           z3="2.12634"
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                     <atom elementType="Cu"
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                           zFract="0.9994749"/>
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                           xFract="0.03194223"
                           y3="6.42619"
                           yFract="0.72446597"
                           z3="0.01145"
                           zFract="0.00042988"/>
                     <atom elementType="Cu"
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                           xFract="0.07265978"
                           y3="7.41263"
                           yFract="0.83567373"
                           z3="14.53974"
                           zFract="0.54588529"/>
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                           xFract="0.06821666"
                           y3="5.17823"
                           yFract="0.58377536"
                           z3="14.45696"
                           zFract="0.54277737"/>
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                           xFract="0.52567427"
                           y3="8.64999"
                           yFract="0.97516933"
                           z3="26.56891"
                           zFract="0.99751283"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96837"
                           xFract="0.82845085"
                           y3="0.83655"
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               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35672"
                           xFract="0.03181768"
                           y3="8.71365"
                           yFract="0.98234613"
                           z3="0.02936"
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                     <atom elementType="Cu"
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                           x3="3.66503"
                           xFract="0.31430804"
                           y3="0.77204"
                           yFract="0.08703706"
                           z3="14.56703"
                           zFract="0.54690988"/>
                     <atom elementType="Cu"
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                           x3="4.93666"
                           xFract="0.31530169"
                           y3="2.95694"
                           yFract="0.33335497"
                           z3="14.48416"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="3.76531"
                           xFract="0.24982053"
                           y3="2.08977"
                           yFract="0.23559329"
                           z3="12.45918"
                           zFract="0.46777199"/>
                     <atom elementType="Cu"
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                           x3="7.65522"
                           xFract="0.25325628"
                           y3="8.76634"
                           yFract="0.98828622"
                           z3="12.44209"
                           zFract="0.46713036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.45303"
                           xFract="0.9961507"
                           y3="2.16503"
                           yFract="0.24407784"
                           z3="12.48571"
                           zFract="0.46876804"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.27114"
                           xFract="0.99555041"
                           y3="8.78884"
                           yFract="0.99082279"
                           z3="12.53096"
                           zFract="0.47046692"/>
                     <atom elementType="Cu"
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                           x3="6.4259"
                           xFract="0.4253612"
                           y3="3.58387"
                           yFract="0.40403285"
                           z3="10.54397"
                           zFract="0.39586665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.14492"
                           xFract="0.42763552"
                           y3="1.3248"
                           yFract="0.14935327"
                           z3="10.3602"
                           zFract="0.38896712"/>
                     <atom elementType="Cu"
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                           x3="3.78295"
                           xFract="0.17265486"
                           y3="3.48928"
                           yFract="0.39336911"
                           z3="10.45208"
                           zFract="0.3924167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48967"
                           xFract="0.16936709"
                           y3="1.30758"
                           yFract="0.14741195"
                           z3="10.3223"
                           zFract="0.38754419"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45832"
                           xFract="0.41217853"
                           y3="3.87389"
                           yFract="0.43672868"
                           z3="4.23027"
                           zFract="0.1588228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16073"
                           xFract="0.41558138"
                           y3="1.56603"
                           yFract="0.17654869"
                           z3="4.17043"
                           zFract="0.15657614"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94291"
                           xFract="0.17052746"
                           y3="3.80408"
                           yFract="0.42885855"
                           z3="4.22671"
                           zFract="0.15868914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52148"
                           xFract="0.15829956"
                           y3="1.55902"
                           yFract="0.17575841"
                           z3="4.05823"
                           zFract="0.15236366"/>
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                           id="a24"
                           x3="1.36914"
                           xFract="0.09114744"
                           y3="0.75442"
                           yFract="0.08505065"
                           z3="2.00431"
                           zFract="0.07525054"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80105"
                           xFract="0.10707997"
                           y3="2.95191"
                           yFract="0.33278791"
                           z3="2.05027"
                           zFract="0.07697608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98359"
                           xFract="0.34712857"
                           y3="0.74155"
                           yFract="0.08359973"
                           z3="2.11935"
                           zFract="0.07956965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3676"
                           xFract="0.35296187"
                           y3="3.03524"
                           yFract="0.34218224"
                           z3="2.0843"
                           zFract="0.07825372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02003"
                           xFract="0.26863501"
                           y3="2.19718"
                           yFract="0.24770231"
                           z3="26.59676"
                           zFract="0.99855844"/>
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                           id="a29"
                           x3="7.97167"
                           xFract="0.28670673"
                           y3="8.72102"
                           yFract="0.983177"
                           z3="26.59185"
                           zFract="0.9983741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.51388"
                           xFract="0.02441292"
                           y3="2.18902"
                           yFract="0.24678238"
                           z3="0.01923"
                           zFract="0.00072198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39356"
                           xFract="0.06833451"
                           y3="2.93348"
                           yFract="0.33071018"
                           z3="14.41913"
                           zFract="0.54135707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18635"
                           xFract="0.07764547"
                           y3="0.67735"
                           yFract="0.07636205"
                           z3="14.43597"
                           zFract="0.54198931"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68147"
                           xFract="0.01678433"
                           y3="4.34668"
                           yFract="0.49002935"
                           z3="0.05885"
                           zFract="0.00220949"/>
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                           xFract="0.31139326"
                           y3="5.19723"
                           yFract="0.58591736"
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                     <atom elementType="Cu"
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                           z3="4.13869"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.83421267"
                           z3="2.12331"
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                           z3="2.08134"
                           zFract="0.07814259"/>
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                           y3="6.5037"
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                           xFract="0.27949945"
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                           yFract="0.48077707"
                           z3="26.62996"
                           zFract="0.99980491"/>
                     <atom elementType="Cu"
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                           xFract="0.03134237"
                           y3="6.4382"
                           yFract="0.72581993"
                           z3="0.00529"
                           zFract="0.00019861"/>
                     <atom elementType="Cu"
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                           x3="5.02613"
                           xFract="0.07320444"
                           y3="7.40683"
                           yFract="0.83501986"
                           z3="14.55007"
                           zFract="0.54627313"/>
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                           xFract="0.06844241"
                           y3="5.17206"
                           yFract="0.58307978"
                           z3="14.45229"
                           zFract="0.54260204"/>
                     <atom elementType="Cu"
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                           x3="10.37853"
                           xFract="0.52504199"
                           y3="8.66164"
                           yFract="0.97648271"
                           z3="26.57418"
                           zFract="0.99771069"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.97016"
                           xFract="0.82874173"
                           y3="0.83449"
                           yFract="0.09407746"
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               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35698"
                           xFract="0.03165931"
                           y3="8.71691"
                           yFract="0.98271365"
                           z3="0.02675"
                           zFract="0.00100431"/>
                     <atom elementType="Cu"
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                           x3="3.66571"
                           xFract="0.31441333"
                           y3="0.77135"
                           yFract="0.08695928"
                           z3="14.55681"
                           zFract="0.54652617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.92942"
                           xFract="0.31472448"
                           y3="2.95464"
                           yFract="0.33309568"
                           z3="14.48403"
                           zFract="0.5437937"/>
                     <atom elementType="Cu"
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                           x3="3.77012"
                           xFract="0.25011653"
                           y3="2.09285"
                           yFract="0.23594052"
                           z3="12.4530"
                           zFract="0.46753997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.65739"
                           xFract="0.25357186"
                           y3="8.7645"
                           yFract="0.98807878"
                           z3="12.43798"
                           zFract="0.46697605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.45755"
                           xFract="0.99639922"
                           y3="2.16845"
                           yFract="0.2444634"
                           z3="12.4823"
                           zFract="0.46864002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.2780"
                           xFract="0.99662151"
                           y3="8.78172"
                           yFract="0.9900201"
                           z3="12.53619"
                           zFract="0.47066328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42845"
                           xFract="0.42543203"
                           y3="3.58703"
                           yFract="0.4043891"
                           z3="10.54591"
                           zFract="0.39593948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.15786"
                           xFract="0.42945129"
                           y3="1.3150"
                           yFract="0.14824846"
                           z3="10.36023"
                           zFract="0.38896825"/>
                     <atom elementType="Cu"
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                           x3="3.79123"
                           xFract="0.17290296"
                           y3="3.49922"
                           yFract="0.39448971"
                           z3="10.44076"
                           zFract="0.3919917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49458"
                           xFract="0.16973486"
                           y3="1.30956"
                           yFract="0.14763517"
                           z3="10.3187"
                           zFract="0.38740903"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45046"
                           xFract="0.41129164"
                           y3="3.87601"
                           yFract="0.43696768"
                           z3="4.22996"
                           zFract="0.15881116"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16009"
                           xFract="0.4163554"
                           y3="1.55119"
                           yFract="0.17487568"
                           z3="4.17394"
                           zFract="0.15670792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93819"
                           xFract="0.17001309"
                           y3="3.80503"
                           yFract="0.42896565"
                           z3="4.22302"
                           zFract="0.1585506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51416"
                           xFract="0.15751781"
                           y3="1.56021"
                           yFract="0.17589257"
                           z3="4.05537"
                           zFract="0.15225629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36503"
                           xFract="0.09059285"
                           y3="0.75714"
                           yFract="0.08535729"
                           z3="2.00628"
                           zFract="0.07532451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80937"
                           xFract="0.10780716"
                           y3="2.95342"
                           yFract="0.33295814"
                           z3="2.05059"
                           zFract="0.0769881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98831"
                           xFract="0.34718072"
                           y3="0.7488"
                           yFract="0.08441707"
                           z3="2.11106"
                           zFract="0.07925841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36917"
                           xFract="0.35345393"
                           y3="3.02923"
                           yFract="0.34150469"
                           z3="2.08835"
                           zFract="0.07840577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02118"
                           xFract="0.26827041"
                           y3="2.20564"
                           yFract="0.24865607"
                           z3="26.59804"
                           zFract="0.9986065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.96981"
                           xFract="0.28580081"
                           y3="8.73387"
                           yFract="0.98462566"
                           z3="26.58968"
                           zFract="0.99829263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50945"
                           xFract="0.02455592"
                           y3="2.17881"
                           yFract="0.24563135"
                           z3="0.02605"
                           zFract="0.00097803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39786"
                           xFract="0.06937551"
                           y3="2.92246"
                           yFract="0.32946782"
                           z3="14.42047"
                           zFract="0.54140738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18408"
                           xFract="0.07736296"
                           y3="0.67843"
                           yFract="0.0764838"
                           z3="14.43041"
                           zFract="0.54178057"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68294"
                           xFract="0.01709639"
                           y3="4.34369"
                           yFract="0.48969227"
                           z3="0.0588"
                           zFract="0.00220761"/>
                     <atom elementType="Cu"
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                           xFract="0.31099794"
                           y3="5.19127"
                           yFract="0.58524545"
                           z3="14.69649"
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                           xFract="0.32151926"
                           y3="7.3861"
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                           z3="14.7416"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.13584"
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                           z3="2.12879"
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                           yFract="0.83407738"
                           z3="2.12009"
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                     <atom elementType="Cu"
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                           y3="5.23909"
                           yFract="0.59063651"
                           z3="2.09802"
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                     <atom elementType="Cu"
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                           y3="7.39081"
                           yFract="0.83321382"
                           z3="2.09265"
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                     <atom elementType="Cu"
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                           yFract="0.73314893"
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                     <atom elementType="Cu"
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                           xFract="0.27849654"
                           y3="4.2744"
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                           z3="0.00343"
                           zFract="0.00012878"/>
                     <atom elementType="Cu"
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                           xFract="0.03069203"
                           y3="6.45069"
                           yFract="0.72722801"
                           z3="26.63438"
                           zFract="0.99997086"/>
                     <atom elementType="Cu"
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                           x3="5.02821"
                           xFract="0.0737446"
                           y3="7.40085"
                           yFract="0.8343457"
                           z3="14.56082"
                           zFract="0.54667673"/>
                     <atom elementType="Cu"
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                           xFract="0.06864185"
                           y3="5.16582"
                           yFract="0.58237631"
                           z3="14.44812"
                           zFract="0.54244548"/>
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                           x3="10.37941"
                           xFract="0.52439738"
                           y3="8.6746"
                           yFract="0.97794377"
                           z3="26.57929"
                           zFract="0.99790254"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.97145"
                           xFract="0.82900127"
                           y3="0.83212"
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               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35698"
                           xFract="0.0314654"
                           y3="8.72035"
                           yFract="0.98310147"
                           z3="0.02397"
                           zFract="0.00089994"/>
                     <atom elementType="Cu"
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                           x3="3.66674"
                           xFract="0.31456688"
                           y3="0.77041"
                           yFract="0.0868533"
                           z3="14.54665"
                           zFract="0.54614472"/>
                     <atom elementType="Cu"
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                           x3="4.92264"
                           xFract="0.31418541"
                           y3="2.95246"
                           yFract="0.33284991"
                           z3="14.48412"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="3.77524"
                           xFract="0.25044787"
                           y3="2.09584"
                           yFract="0.2362776"
                           z3="12.44661"
                           zFract="0.46730006"/>
                     <atom elementType="Cu"
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                           x3="7.65964"
                           xFract="0.25387946"
                           y3="8.76294"
                           yFract="0.98790291"
                           z3="12.43406"
                           zFract="0.46682888"/>
                     <atom elementType="Cu"
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                           x3="11.4616"
                           xFract="0.99663511"
                           y3="2.17128"
                           yFract="0.24478244"
                           z3="12.47862"
                           zFract="0.46850185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.28518"
                           xFract="0.99770469"
                           y3="8.77494"
                           yFract="0.98925575"
                           z3="12.54089"
                           zFract="0.47083974"/>
                     <atom elementType="Cu"
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                           x3="6.43057"
                           xFract="0.42544624"
                           y3="3.59045"
                           yFract="0.40477465"
                           z3="10.54666"
                           zFract="0.39596764"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.17007"
                           xFract="0.43115972"
                           y3="1.30584"
                           yFract="0.14721579"
                           z3="10.3611"
                           zFract="0.38900091"/>
                     <atom elementType="Cu"
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                           x3="3.80002"
                           xFract="0.17317492"
                           y3="3.50962"
                           yFract="0.39566217"
                           z3="10.42927"
                           zFract="0.39156031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49987"
                           xFract="0.17014142"
                           y3="1.31151"
                           yFract="0.14785501"
                           z3="10.31623"
                           zFract="0.3873163"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.44279"
                           xFract="0.41048586"
                           y3="3.87702"
                           yFract="0.43708154"
                           z3="4.22928"
                           zFract="0.15878563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15942"
                           xFract="0.41711522"
                           y3="1.53655"
                           yFract="0.17322522"
                           z3="4.17752"
                           zFract="0.15684233"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93298"
                           xFract="0.16948187"
                           y3="3.80543"
                           yFract="0.42901074"
                           z3="4.21903"
                           zFract="0.1584008"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50734"
                           xFract="0.1567736"
                           y3="1.5616"
                           yFract="0.17604927"
                           z3="4.05335"
                           zFract="0.15218045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36128"
                           xFract="0.09008693"
                           y3="0.75962"
                           yFract="0.08563688"
                           z3="2.00846"
                           zFract="0.07540635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81726"
                           xFract="0.10848954"
                           y3="2.95498"
                           yFract="0.33313401"
                           z3="2.05137"
                           zFract="0.07701738"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99272"
                           xFract="0.34720205"
                           y3="0.75606"
                           yFract="0.08523553"
                           z3="2.10232"
                           zFract="0.07893027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37022"
                           xFract="0.35392847"
                           y3="3.02263"
                           yFract="0.34076063"
                           z3="2.09274"
                           zFract="0.07857059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02263"
                           xFract="0.26797907"
                           y3="2.21332"
                           yFract="0.24952188"
                           z3="26.59953"
                           zFract="0.99866244"/>
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                           id="a29"
                           x3="7.96703"
                           xFract="0.28477744"
                           y3="8.74721"
                           yFract="0.98612957"
                           z3="26.58779"
                           zFract="0.99822167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50492"
                           xFract="0.02470664"
                           y3="2.16829"
                           yFract="0.24444536"
                           z3="0.03253"
                           zFract="0.00122132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40214"
                           xFract="0.0703858"
                           y3="2.91195"
                           yFract="0.32828296"
                           z3="14.42265"
                           zFract="0.54148922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18204"
                           xFract="0.07708206"
                           y3="0.67988"
                           yFract="0.07664727"
                           z3="14.42568"
                           zFract="0.54160298"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68434"
                           xFract="0.01737287"
                           y3="4.34121"
                           yFract="0.48941269"
                           z3="0.05851"
                           zFract="0.00219672"/>
                     <atom elementType="Cu"
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                           xFract="0.31067301"
                           y3="5.18517"
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                           y3="7.38678"
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                     <atom elementType="Cu"
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                           z3="4.13327"
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                     <atom elementType="Cu"
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                           y3="4.28476"
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                           z3="0.01186"
                           zFract="0.00044528"/>
                     <atom elementType="Cu"
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                           xFract="0.02998621"
                           y3="6.46361"
                           yFract="0.72868457"
                           z3="26.62841"
                           zFract="0.99974672"/>
                     <atom elementType="Cu"
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                           xFract="0.07427507"
                           y3="7.39473"
                           yFract="0.83365575"
                           z3="14.57194"
                           zFract="0.54709422"/>
                     <atom elementType="Cu"
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                           xFract="0.06881229"
                           y3="5.15954"
                           yFract="0.58166832"
                           z3="14.44444"
                           zFract="0.54230731"/>
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                           xFract="0.52374689"
                           y3="8.68879"
                           yFract="0.9795435"
                           z3="26.58424"
                           zFract="0.99808839"/>
                     <atom elementType="Cu"
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                           x3="8.97224"
                           xFract="0.82923172"
                           y3="0.8294"
                           yFract="0.09350363"
                           z3="14.61727"
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               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35673"
                           xFract="0.03123637"
                           y3="8.72398"
                           yFract="0.9835107"
                           z3="0.02104"
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                     <atom elementType="Cu"
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                           x3="3.6681"
                           xFract="0.31476786"
                           y3="0.7692"
                           yFract="0.08671689"
                           z3="14.53657"
                           zFract="0.54576628"/>
                     <atom elementType="Cu"
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                           x3="4.91636"
                           xFract="0.31368896"
                           y3="2.95039"
                           yFract="0.33261655"
                           z3="14.48444"
                           zFract="0.54380909"/>
                     <atom elementType="Cu"
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                           x3="3.78064"
                           xFract="0.2508088"
                           y3="2.09879"
                           yFract="0.23661017"
                           z3="12.43998"
                           zFract="0.46705114"/>
                     <atom elementType="Cu"
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                           x3="7.66196"
                           xFract="0.25417474"
                           y3="8.76172"
                           yFract="0.98776537"
                           z3="12.43033"
                           zFract="0.46668884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.46521"
                           xFract="0.99686018"
                           y3="2.17354"
                           yFract="0.24503722"
                           z3="12.47469"
                           zFract="0.4683543"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.29253"
                           xFract="0.99877854"
                           y3="8.76862"
                           yFract="0.98854326"
                           z3="12.5450"
                           zFract="0.47099405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43227"
                           xFract="0.42540647"
                           y3="3.5941"
                           yFract="0.40518614"
                           z3="10.54621"
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                     <atom elementType="Cu"
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                           x3="5.18141"
                           xFract="0.43274149"
                           y3="1.29742"
                           yFract="0.14626655"
                           z3="10.36281"
                           zFract="0.38906511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.80927"
                           xFract="0.17346869"
                           y3="3.52043"
                           yFract="0.39688085"
                           z3="10.41771"
                           zFract="0.3911263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50553"
                           xFract="0.17058297"
                           y3="1.31348"
                           yFract="0.1480771"
                           z3="10.31489"
                           zFract="0.38726599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.43537"
                           xFract="0.40976763"
                           y3="3.87691"
                           yFract="0.43706914"
                           z3="4.22824"
                           zFract="0.15874658"/>
                     <atom elementType="Cu"
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                           x3="5.15872"
                           xFract="0.41785858"
                           y3="1.52215"
                           yFract="0.17160182"
                           z3="4.18113"
                           zFract="0.15697787"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92734"
                           xFract="0.16894024"
                           y3="3.80527"
                           yFract="0.4289927"
                           z3="4.21477"
                           zFract="0.15824086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50109"
                           xFract="0.15607547"
                           y3="1.56316"
                           yFract="0.17622514"
                           z3="4.05215"
                           zFract="0.1521354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35787"
                           xFract="0.08963112"
                           y3="0.7618"
                           yFract="0.08588264"
                           z3="2.01088"
                           zFract="0.07549721"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82461"
                           xFract="0.10911864"
                           y3="2.95655"
                           yFract="0.33331101"
                           z3="2.05259"
                           zFract="0.07706319"/>
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                           id="a26"
                           x3="3.9968"
                           xFract="0.34719567"
                           y3="0.76324"
                           yFract="0.08604498"
                           z3="2.09322"
                           zFract="0.07858861"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37079"
                           xFract="0.35438603"
                           y3="3.0155"
                           yFract="0.33995682"
                           z3="2.09744"
                           zFract="0.07874705"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02436"
                           xFract="0.2677596"
                           y3="2.22021"
                           yFract="0.25029864"
                           z3="26.60121"
                           zFract="0.99872551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.96336"
                           xFract="0.28364462"
                           y3="8.76095"
                           yFract="0.98767857"
                           z3="26.58624"
                           zFract="0.99816347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.50032"
                           xFract="0.0248618"
                           y3="2.15757"
                           yFract="0.24323682"
                           z3="0.03866"
                           zFract="0.00145147"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40636"
                           xFract="0.07135642"
                           y3="2.90204"
                           yFract="0.32716574"
                           z3="14.42558"
                           zFract="0.54159923"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18026"
                           xFract="0.07680794"
                           y3="0.68166"
                           yFract="0.07684794"
                           z3="14.42178"
                           zFract="0.54145656"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68561"
                           xFract="0.01760735"
                           y3="4.33925"
                           yFract="0.48919172"
                           z3="0.05796"
                           zFract="0.00217607"/>
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                           xFract="0.31042389"
                           y3="5.17892"
                           yFract="0.58385315"
                           z3="14.71778"
                           zFract="0.55256969"/>
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                           y3="7.38739"
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                     <atom elementType="Cu"
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                           z3="2.11711"
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                     <atom elementType="Cu"
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                           yFract="0.83377638"
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                           yFract="0.83074038"
                           z3="2.11528"
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                     <atom elementType="Cu"
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                           z3="26.60722"
                           zFract="0.99895116"/>
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                           y3="4.29559"
                           yFract="0.48426965"
                           z3="0.02008"
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                     <atom elementType="Cu"
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                           xFract="0.02922495"
                           y3="6.47689"
                           yFract="0.73018171"
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                           zFract="0.99952709"/>
                     <atom elementType="Cu"
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                           x3="5.03181"
                           xFract="0.07479166"
                           y3="7.38851"
                           yFract="0.83295453"
                           z3="14.58339"
                           zFract="0.5475241"/>
                     <atom elementType="Cu"
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                           x3="3.68146"
                           xFract="0.06895051"
                           y3="5.15326"
                           yFract="0.58096034"
                           z3="14.44127"
                           zFract="0.5421883"/>
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                           x3="10.38309"
                           xFract="0.52309324"
                           y3="8.70411"
                           yFract="0.98127063"
                           z3="26.58902"
                           zFract="0.99826785"/>
                     <atom elementType="Cu"
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                           x3="8.97254"
                           xFract="0.82943462"
                           y3="0.82632"
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               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35622"
                           xFract="0.03097013"
                           y3="8.72782"
                           yFract="0.98394361"
                           z3="0.01796"
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                           x3="3.66978"
                           xFract="0.31501644"
                           y3="0.7677"
                           yFract="0.08654779"
                           z3="14.52663"
                           zFract="0.54539309"/>
                     <atom elementType="Cu"
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                           x3="4.91064"
                           xFract="0.31323929"
                           y3="2.94846"
                           yFract="0.33239897"
                           z3="14.48496"
                           zFract="0.54382861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.78627"
                           xFract="0.25119106"
                           y3="2.10176"
                           yFract="0.236945"
                           z3="12.43306"
                           zFract="0.46679133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.66433"
                           xFract="0.25445404"
                           y3="8.76087"
                           yFract="0.98766955"
                           z3="12.4268"
                           zFract="0.4665563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.46839"
                           xFract="0.99707651"
                           y3="2.17521"
                           yFract="0.24522549"
                           z3="12.47052"
                           zFract="0.46819774"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.29993"
                           xFract="0.99982739"
                           y3="8.76283"
                           yFract="0.98789051"
                           z3="12.5485"
                           zFract="0.47112545"/>
                     <atom elementType="Cu"
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                           x3="6.43358"
                           xFract="0.42531566"
                           y3="3.59798"
                           yFract="0.40562356"
                           z3="10.54459"
                           zFract="0.39588993"/>
                     <atom elementType="Cu"
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                           x3="5.19177"
                           xFract="0.43417967"
                           y3="1.28985"
                           yFract="0.14541313"
                           z3="10.36534"
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                     <atom elementType="Cu"
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                           x3="3.81889"
                           xFract="0.17377884"
                           y3="3.53159"
                           yFract="0.39813899"
                           z3="10.40616"
                           zFract="0.39069266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51154"
                           xFract="0.17105645"
                           y3="1.31549"
                           yFract="0.1483037"
                           z3="10.31467"
                           zFract="0.38725773"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42826"
                           xFract="0.40914054"
                           y3="3.87572"
                           yFract="0.43693499"
                           z3="4.22687"
                           zFract="0.15869515"/>
                     <atom elementType="Cu"
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                           x3="5.15798"
                           xFract="0.41857999"
                           y3="1.50807"
                           yFract="0.17001449"
                           z3="4.18474"
                           zFract="0.1571134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92132"
                           xFract="0.16839421"
                           y3="3.80453"
                           yFract="0.42890928"
                           z3="4.21032"
                           zFract="0.15807379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49545"
                           xFract="0.15542899"
                           y3="1.56486"
                           yFract="0.17641679"
                           z3="4.05178"
                           zFract="0.1521215"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3548"
                           xFract="0.08922598"
                           y3="0.76367"
                           yFract="0.08609346"
                           z3="2.01356"
                           zFract="0.07559783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83131"
                           xFract="0.10968541"
                           y3="2.9581"
                           yFract="0.33348575"
                           z3="2.05422"
                           zFract="0.07712438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00053"
                           xFract="0.34716301"
                           y3="0.77028"
                           yFract="0.08683865"
                           z3="2.08385"
                           zFract="0.07823682"/>
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                           id="a27"
                           x3="5.37089"
                           xFract="0.35482588"
                           y3="3.00787"
                           yFract="0.33909664"
                           z3="2.10245"
                           zFract="0.07893515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02637"
                           xFract="0.26761087"
                           y3="2.22633"
                           yFract="0.25098858"
                           z3="26.60304"
                           zFract="0.99879422"/>
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                           id="a29"
                           x3="7.95884"
                           xFract="0.28241304"
                           y3="8.77497"
                           yFract="0.98925913"
                           z3="26.58505"
                           zFract="0.9981188"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.49567"
                           xFract="0.02501658"
                           y3="2.14677"
                           yFract="0.24201927"
                           z3="0.04444"
                           zFract="0.00166847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4105"
                           xFract="0.07228316"
                           y3="2.89277"
                           yFract="0.32612067"
                           z3="14.42917"
                           zFract="0.54173401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17878"
                           xFract="0.07654676"
                           y3="0.68373"
                           yFract="0.07708131"
                           z3="14.41877"
                           zFract="0.54134355"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68672"
                           xFract="0.01779576"
                           y3="4.33783"
                           yFract="0.48903164"
                           z3="0.05713"
                           zFract="0.00214491"/>
                     <atom elementType="Cu"
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                           xFract="0.31025199"
                           y3="5.17253"
                           yFract="0.58313277"
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                           yFract="0.83288801"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="6.49046"
                           yFract="0.73171154"
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                           zFract="0.99931271"/>
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                           y3="7.38221"
                           yFract="0.83224429"
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                           xFract="0.06905539"
                           y3="5.1470"
                           yFract="0.5802546"
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                           xFract="0.52244149"
                           y3="8.72047"
                           yFract="0.98311499"
                           z3="26.59365"
                           zFract="0.99844168"/>
                     <atom elementType="Cu"
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                           x3="8.97235"
                           xFract="0.82960998"
                           y3="0.82288"
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               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35546"
                           xFract="0.03066707"
                           y3="8.73188"
                           yFract="0.98440132"
                           z3="0.01473"
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                     <atom elementType="Cu"
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                           x3="3.67175"
                           xFract="0.31531024"
                           y3="0.7659"
                           yFract="0.08634486"
                           z3="14.51684"
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                     <atom elementType="Cu"
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                           x3="4.90551"
                           xFract="0.31283934"
                           y3="2.94667"
                           yFract="0.33219717"
                           z3="14.4857"
                           zFract="0.5438564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.79205"
                           xFract="0.25158458"
                           y3="2.10479"
                           yFract="0.23728659"
                           z3="12.42584"
                           zFract="0.46652026"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.66672"
                           xFract="0.25471331"
                           y3="8.76041"
                           yFract="0.98761769"
                           z3="12.42348"
                           zFract="0.46643166"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.47116"
                           xFract="0.99728382"
                           y3="2.17633"
                           yFract="0.24535176"
                           z3="12.46611"
                           zFract="0.46803217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06478"
                           xFract="0.00083404"
                           y3="8.75766"
                           yFract="0.98730766"
                           z3="12.55137"
                           zFract="0.47123321"/>
                     <atom elementType="Cu"
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                           x3="6.43452"
                           xFract="0.42517689"
                           y3="3.60207"
                           yFract="0.40608465"
                           z3="10.54184"
                           zFract="0.39578668"/>
                     <atom elementType="Cu"
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                           x3="5.20102"
                           xFract="0.43545763"
                           y3="1.2832"
                           yFract="0.14466344"
                           z3="10.36867"
                           zFract="0.38928512"/>
                     <atom elementType="Cu"
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                           x3="3.82881"
                           xFract="0.17410194"
                           y3="3.54304"
                           yFract="0.39942982"
                           z3="10.39471"
                           zFract="0.39026278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51789"
                           xFract="0.1715586"
                           y3="1.31758"
                           yFract="0.14853932"
                           z3="10.31555"
                           zFract="0.38729077"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42149"
                           xFract="0.40860639"
                           y3="3.87347"
                           yFract="0.43668133"
                           z3="4.22518"
                           zFract="0.1586317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1572"
                           xFract="0.41927721"
                           y3="1.49435"
                           yFract="0.16846774"
                           z3="4.18831"
                           zFract="0.15724744"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91497"
                           xFract="0.16784808"
                           y3="3.80322"
                           yFract="0.42876159"
                           z3="4.20571"
                           zFract="0.15790071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49047"
                           xFract="0.15484019"
                           y3="1.56668"
                           yFract="0.17662197"
                           z3="4.05222"
                           zFract="0.15213802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35205"
                           xFract="0.08887181"
                           y3="0.76519"
                           yFract="0.08626482"
                           z3="2.01653"
                           zFract="0.07570934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83726"
                           xFract="0.11018234"
                           y3="2.95959"
                           yFract="0.33365373"
                           z3="2.05624"
                           zFract="0.07720022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00389"
                           xFract="0.34710606"
                           y3="0.77711"
                           yFract="0.08760864"
                           z3="2.07429"
                           zFract="0.0778779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37055"
                           xFract="0.3552487"
                           y3="2.99978"
                           yFract="0.3381846"
                           z3="2.10772"
                           zFract="0.07913301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02867"
                           xFract="0.26753385"
                           y3="2.23168"
                           yFract="0.25159172"
                           z3="26.60499"
                           zFract="0.99886743"/>
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                           id="a29"
                           x3="7.95354"
                           xFract="0.28109516"
                           y3="8.78917"
                           yFract="0.99085999"
                           z3="26.58426"
                           zFract="0.99808914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.49102"
                           xFract="0.02516912"
                           y3="2.13601"
                           yFract="0.24080622"
                           z3="0.04986"
                           zFract="0.00187196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41453"
                           xFract="0.07315913"
                           y3="2.88421"
                           yFract="0.32515565"
                           z3="14.43335"
                           zFract="0.54189095"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17762"
                           xFract="0.07630217"
                           y3="0.68606"
                           yFract="0.07734398"
                           z3="14.41664"
                           zFract="0.54126358"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68763"
                           xFract="0.01793365"
                           y3="4.33696"
                           yFract="0.48893356"
                           z3="0.05601"
                           zFract="0.00210286"/>
                     <atom elementType="Cu"
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                           xFract="0.31015966"
                           y3="5.16601"
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                           z3="14.73668"
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                           xFract="0.32387369"
                           y3="7.38836"
                           yFract="0.83293762"
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                     <atom elementType="Cu"
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                           y3="7.3929"
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                           z3="2.10561"
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                           z3="2.08698"
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                           z3="2.13706"
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                     <atom elementType="Cu"
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                           yFract="0.73327181"
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                           y3="4.3184"
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                     <atom elementType="Cu"
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                           xFract="0.02752398"
                           y3="6.50426"
                           yFract="0.7332673"
                           z3="26.6113"
                           zFract="0.99910434"/>
                     <atom elementType="Cu"
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                           x3="5.03453"
                           xFract="0.07576972"
                           y3="7.37587"
                           yFract="0.83152954"
                           z3="14.60715"
                           zFract="0.54841616"/>
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                           xFract="0.06912564"
                           y3="5.1408"
                           yFract="0.57955564"
                           z3="14.43648"
                           zFract="0.54200846"/>
                     <atom elementType="Cu"
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                           x3="10.38921"
                           xFract="0.52179565"
                           y3="8.73773"
                           yFract="0.98506083"
                           z3="26.59813"
                           zFract="0.99860988"/>
                     <atom elementType="Cu"
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                           x3="8.97167"
                           xFract="0.82976004"
                           y3="0.81904"
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               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35444"
                           xFract="0.03032454"
                           y3="8.73619"
                           yFract="0.98488721"
                           z3="0.01136"
                           zFract="0.0004265"/>
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                           id="a2"
                           x3="3.67399"
                           xFract="0.31564843"
                           y3="0.76378"
                           yFract="0.08610586"
                           z3="14.50725"
                           zFract="0.54466548"/>
                     <atom elementType="Cu"
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                           x3="4.9010"
                           xFract="0.31249202"
                           y3="2.94502"
                           yFract="0.33201116"
                           z3="14.48664"
                           zFract="0.54389169"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.79793"
                           xFract="0.25197997"
                           y3="2.10796"
                           yFract="0.23764397"
                           z3="12.4183"
                           zFract="0.46623718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6691"
                           xFract="0.2549485"
                           y3="8.76036"
                           yFract="0.98761205"
                           z3="12.42038"
                           zFract="0.46631527"/>
                     <atom elementType="Cu"
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                           x3="11.47356"
                           xFract="0.99748601"
                           y3="2.1769"
                           yFract="0.24541602"
                           z3="12.46149"
                           zFract="0.46785872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.0719"
                           xFract="0.00178284"
                           y3="8.75316"
                           yFract="0.98680035"
                           z3="12.5536"
                           zFract="0.47131693"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43512"
                           xFract="0.42499421"
                           y3="3.60635"
                           yFract="0.40656716"
                           z3="10.53799"
                           zFract="0.39564213"/>
                     <atom elementType="Cu"
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                           x3="5.20905"
                           xFract="0.43655897"
                           y3="1.27757"
                           yFract="0.14402873"
                           z3="10.37275"
                           zFract="0.3894383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.83894"
                           xFract="0.17443145"
                           y3="3.55474"
                           yFract="0.40074884"
                           z3="10.38345"
                           zFract="0.38984003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52456"
                           xFract="0.17208468"
                           y3="1.3198"
                           yFract="0.14878959"
                           z3="10.31751"
                           zFract="0.38736435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4151"
                           xFract="0.40816572"
                           y3="3.87022"
                           yFract="0.43631494"
                           z3="4.22322"
                           zFract="0.15855811"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15637"
                           xFract="0.41994644"
                           y3="1.48104"
                           yFract="0.16696722"
                           z3="4.19179"
                           zFract="0.15737809"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90836"
                           xFract="0.16730983"
                           y3="3.80132"
                           yFract="0.42854739"
                           z3="4.20102"
                           zFract="0.15772462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48619"
                           xFract="0.15431522"
                           y3="1.56858"
                           yFract="0.17683617"
                           z3="4.05346"
                           zFract="0.15218458"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3496"
                           xFract="0.08856779"
                           y3="0.76634"
                           yFract="0.08639447"
                           z3="2.01981"
                           zFract="0.07583248"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84236"
                           xFract="0.11060191"
                           y3="2.96098"
                           yFract="0.33381043"
                           z3="2.05862"
                           zFract="0.07728958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00688"
                           xFract="0.34702989"
                           y3="0.78364"
                           yFract="0.08834481"
                           z3="2.06464"
                           zFract="0.0775156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36979"
                           xFract="0.35565251"
                           y3="2.9913"
                           yFract="0.3372286"
                           z3="2.11324"
                           zFract="0.07934025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03124"
                           xFract="0.26752547"
                           y3="2.23628"
                           yFract="0.25211031"
                           z3="26.60703"
                           zFract="0.99894402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94751"
                           xFract="0.2797015"
                           y3="8.80345"
                           yFract="0.99246987"
                           z3="26.58386"
                           zFract="0.99807412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.4864"
                           xFract="0.02531499"
                           y3="2.12542"
                           yFract="0.23961235"
                           z3="0.05492"
                           zFract="0.00206194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41844"
                           xFract="0.07398167"
                           y3="2.87639"
                           yFract="0.32427405"
                           z3="14.43803"
                           zFract="0.54206666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1768"
                           xFract="0.07607893"
                           y3="0.6886"
                           yFract="0.07763033"
                           z3="14.41542"
                           zFract="0.54121778"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6883"
                           xFract="0.01801823"
                           y3="4.33662"
                           yFract="0.48889523"
                           z3="0.05459"
                           zFract="0.00204955"/>
                     <atom elementType="Cu"
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                           xFract="0.31014788"
                           y3="5.15936"
                           yFract="0.58164803"
                           z3="14.74518"
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                     <atom elementType="Cu"
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                           xFract="0.32447659"
                           y3="7.38868"
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                           z3="14.76651"
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                           xFract="0.99952365"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.15698575"/>
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                     <atom elementType="Cu"
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                           y3="7.39142"
                           yFract="0.83328259"
                           z3="2.10165"
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                     <atom elementType="Cu"
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                           y3="5.2478"
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                           z3="2.0851"
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                           y3="7.3411"
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                           z3="2.14731"
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                     <atom elementType="Cu"
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                           xFract="0.26545371"
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                           yFract="0.73341386"
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                     <atom elementType="Cu"
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                           xFract="0.27294886"
                           y3="4.33021"
                           yFract="0.48817258"
                           z3="0.04342"
                           zFract="0.00163018"/>
                     <atom elementType="Cu"
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                           xFract="0.02657933"
                           y3="6.51823"
                           yFract="0.73484223"
                           z3="26.60589"
                           zFract="0.99890122"/>
                     <atom elementType="Cu"
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                           x3="5.03552"
                           xFract="0.07622431"
                           y3="7.36952"
                           yFract="0.83081366"
                           z3="14.61936"
                           zFract="0.54887457"/>
                     <atom elementType="Cu"
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                           x3="3.6729"
                           xFract="0.0691621"
                           y3="5.13468"
                           yFract="0.57886569"
                           z3="14.43488"
                           zFract="0.54194839"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.39312"
                           xFract="0.52115882"
                           y3="8.7558"
                           yFract="0.98709797"
                           z3="26.60246"
                           zFract="0.99877244"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.97052"
                           xFract="0.82988564"
                           y3="0.81482"
                           yFract="0.09185993"
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               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35318"
                           xFract="0.02994448"
                           y3="8.74075"
                           yFract="0.98540129"
                           z3="0.00786"
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                     <atom elementType="Cu"
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                           x3="3.67647"
                           xFract="0.3160281"
                           y3="0.76134"
                           yFract="0.08583078"
                           z3="14.49792"
                           zFract="0.54431519"/>
                     <atom elementType="Cu"
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                           x3="4.89716"
                           xFract="0.3122011"
                           y3="2.94353"
                           yFract="0.33184318"
                           z3="14.48777"
                           zFract="0.54393411"/>
                     <atom elementType="Cu"
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                           x3="3.80386"
                           xFract="0.25236897"
                           y3="2.11133"
                           yFract="0.23802389"
                           z3="12.41044"
                           zFract="0.46594208"/>
                     <atom elementType="Cu"
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                           x3="7.67144"
                           xFract="0.25515498"
                           y3="8.76075"
                           yFract="0.98765602"
                           z3="12.41751"
                           zFract="0.46620752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.47563"
                           xFract="0.99768417"
                           y3="2.17697"
                           yFract="0.24542391"
                           z3="12.45666"
                           zFract="0.46767738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07871"
                           xFract="0.00266023"
                           y3="8.74939"
                           yFract="0.98637533"
                           z3="12.55518"
                           zFract="0.47137625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43542"
                           xFract="0.42477266"
                           y3="3.6108"
                           yFract="0.40706884"
                           z3="10.53312"
                           zFract="0.39545929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.21579"
                           xFract="0.43747292"
                           y3="1.27303"
                           yFract="0.14351691"
                           z3="10.37754"
                           zFract="0.38961814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84919"
                           xFract="0.17476084"
                           y3="3.56665"
                           yFract="0.40209153"
                           z3="10.37246"
                           zFract="0.38942741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53152"
                           xFract="0.17263061"
                           y3="1.32217"
                           yFract="0.14905678"
                           z3="10.32049"
                           zFract="0.38747623"/>
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                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40914"
                           xFract="0.40782057"
                           y3="3.86602"
                           yFract="0.43584144"
                           z3="4.22101"
                           zFract="0.15847514"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15549"
                           xFract="0.42058654"
                           y3="1.46816"
                           yFract="0.16551517"
                           z3="4.19515"
                           zFract="0.15750424"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90157"
                           xFract="0.16678614"
                           y3="3.79885"
                           yFract="0.42826893"
                           z3="4.19629"
                           zFract="0.15754704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48265"
                           xFract="0.15386025"
                           y3="1.57052"
                           yFract="0.17705488"
                           z3="4.05548"
                           zFract="0.15226042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34741"
                           xFract="0.08831"
                           y3="0.76712"
                           yFract="0.0864824"
                           z3="2.02344"
                           zFract="0.07596877"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84652"
                           xFract="0.1109376"
                           y3="2.96223"
                           yFract="0.33395135"
                           z3="2.06131"
                           zFract="0.07739057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00947"
                           xFract="0.34693497"
                           y3="0.78981"
                           yFract="0.08904039"
                           z3="2.05497"
                           zFract="0.07715254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36863"
                           xFract="0.35603755"
                           y3="2.98246"
                           yFract="0.33623201"
                           z3="2.11897"
                           zFract="0.07955538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03408"
                           xFract="0.26758348"
                           y3="2.24017"
                           yFract="0.25254886"
                           z3="26.60914"
                           zFract="0.99902324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.94083"
                           xFract="0.27824494"
                           y3="8.81772"
                           yFract="0.99407862"
                           z3="26.58389"
                           zFract="0.99807525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.48182"
                           xFract="0.02544786"
                           y3="2.11513"
                           yFract="0.23845229"
                           z3="0.05962"
                           zFract="0.00223839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4222"
                           xFract="0.07474617"
                           y3="2.86934"
                           yFract="0.32347926"
                           z3="14.44314"
                           zFract="0.54225851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17633"
                           xFract="0.07588029"
                           y3="0.69131"
                           yFract="0.07793585"
                           z3="14.41512"
                           zFract="0.54120651"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68871"
                           xFract="0.01804811"
                           y3="4.3368"
                           yFract="0.48891552"
                           z3="0.05286"
                           zFract="0.0019846"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.15224"
                           xFract="0.31021707"
                           y3="5.15259"
                           yFract="0.5808848"
                           z3="14.75303"
                           zFract="0.55389313"/>
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                           xFract="0.32507733"
                           y3="7.3889"
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                           zFract="0.55451374"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.38997"
                           yFract="0.83311912"
                           z3="2.0976"
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                     <atom elementType="Cu"
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                           y3="5.24792"
                           yFract="0.59163197"
                           z3="2.08364"
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                     <atom elementType="Cu"
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                           y3="7.33355"
                           yFract="0.82675853"
                           z3="2.15697"
                           zFract="0.08098207"/>
                     <atom elementType="Cu"
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                           xFract="0.26389016"
                           y3="6.5073"
                           yFract="0.73361002"
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                     <atom elementType="Cu"
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                           x3="5.2905"
                           xFract="0.27176562"
                           y3="4.34216"
                           yFract="0.48951979"
                           z3="0.05072"
                           zFract="0.00190425"/>
                     <atom elementType="Cu"
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                           x3="4.03332"
                           xFract="0.02556836"
                           y3="6.53232"
                           yFract="0.73643069"
                           z3="26.60065"
                           zFract="0.99870449"/>
                     <atom elementType="Cu"
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                           x3="5.03623"
                           xFract="0.07664988"
                           y3="7.3632"
                           yFract="0.83010117"
                           z3="14.63173"
                           zFract="0.549339"/>
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                           x3="3.66945"
                           xFract="0.06916348"
                           y3="5.12868"
                           yFract="0.57818927"
                           z3="14.43381"
                           zFract="0.54190822"/>
                     <atom elementType="Cu"
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                           x3="10.39753"
                           xFract="0.5205336"
                           y3="8.77453"
                           yFract="0.98920953"
                           z3="26.60667"
                           zFract="0.99893051"/>
                     <atom elementType="Cu"
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                           x3="8.96891"
                           xFract="0.82998887"
                           y3="0.8102"
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               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.35166"
                           xFract="0.02952439"
                           y3="8.74557"
                           yFract="0.98594468"
                           z3="0.00423"
                           zFract="0.00015881"/>
                     <atom elementType="Cu"
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                           x3="3.67918"
                           xFract="0.3164477"
                           y3="0.75859"
                           yFract="0.08552076"
                           z3="14.48886"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89401"
                           xFract="0.31196965"
                           y3="2.94218"
                           yFract="0.33169098"
                           z3="14.4891"
                           zFract="0.54398405"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.80975"
                           xFract="0.25273998"
                           y3="2.11495"
                           yFract="0.23843199"
                           z3="12.40228"
                           zFract="0.46563572"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6737"
                           xFract="0.25532828"
                           y3="8.76159"
                           yFract="0.98775072"
                           z3="12.41488"
                           zFract="0.46610878"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.47742"
                           xFract="0.99788147"
                           y3="2.17657"
                           yFract="0.24537882"
                           z3="12.45164"
                           zFract="0.46748891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08511"
                           xFract="0.00345418"
                           y3="8.74639"
                           yFract="0.98603712"
                           z3="12.55614"
                           zFract="0.47141229"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43545"
                           xFract="0.4245163"
                           y3="3.6154"
                           yFract="0.40758743"
                           z3="10.52729"
                           zFract="0.39524041"/>
                     <atom elementType="Cu"
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                           x3="5.22117"
                           xFract="0.43818928"
                           y3="1.26964"
                           yFract="0.14313473"
                           z3="10.38297"
                           zFract="0.38982201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.85948"
                           xFract="0.17508624"
                           y3="3.5787"
                           yFract="0.40345"
                           z3="10.36183"
                           zFract="0.38902832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53875"
                           xFract="0.17319162"
                           y3="1.32474"
                           yFract="0.14934651"
                           z3="10.32445"
                           zFract="0.38762491"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40362"
                           xFract="0.40756968"
                           y3="3.86091"
                           yFract="0.43526536"
                           z3="4.21858"
                           zFract="0.1583839"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15455"
                           xFract="0.42119317"
                           y3="1.45577"
                           yFract="0.16411837"
                           z3="4.19834"
                           zFract="0.15762401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89465"
                           xFract="0.16628131"
                           y3="3.79582"
                           yFract="0.42792734"
                           z3="4.19158"
                           zFract="0.15737021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47988"
                           xFract="0.15348102"
                           y3="1.57245"
                           yFract="0.17727246"
                           z3="4.05826"
                           zFract="0.15236479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34546"
                           xFract="0.0880982"
                           y3="0.7675"
                           yFract="0.08652524"
                           z3="2.02746"
                           zFract="0.0761197"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84965"
                           xFract="0.11118119"
                           y3="2.96333"
                           yFract="0.33407536"
                           z3="2.06427"
                           zFract="0.0775017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01166"
                           xFract="0.34682523"
                           y3="0.79555"
                           yFract="0.0896875"
                           z3="2.04539"
                           zFract="0.07679287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36709"
                           xFract="0.35640127"
                           y3="2.97334"
                           yFract="0.33520385"
                           z3="2.12487"
                           zFract="0.07977689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03719"
                           xFract="0.26770617"
                           y3="2.24338"
                           yFract="0.25291074"
                           z3="26.61129"
                           zFract="0.99910396"/>
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                           id="a29"
                           x3="7.93356"
                           xFract="0.2767381"
                           y3="8.83186"
                           yFract="0.99567271"
                           z3="26.58433"
                           zFract="0.99809177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.47729"
                           xFract="0.02556138"
                           y3="2.10527"
                           yFract="0.23734071"
                           z3="0.06393"
                           zFract="0.00240021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42581"
                           xFract="0.07545092"
                           y3="2.86309"
                           yFract="0.32277466"
                           z3="14.44861"
                           zFract="0.54246387"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17621"
                           xFract="0.07570905"
                           y3="0.69414"
                           yFract="0.07825489"
                           z3="14.41573"
                           zFract="0.54122942"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68883"
                           xFract="0.01802093"
                           y3="4.33749"
                           yFract="0.48899331"
                           z3="0.05081"
                           zFract="0.00190763"/>
                     <atom elementType="Cu"
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                           x3="6.14982"
                           xFract="0.31036861"
                           y3="5.14571"
                           yFract="0.58010917"
                           z3="14.76023"
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                           xFract="0.32567213"
                           y3="7.3890"
                           yFract="0.83300977"
                           z3="14.77196"
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                     <atom elementType="Cu"
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                           xFract="0.00069649"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.1569178"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.38856"
                           yFract="0.83296016"
                           z3="2.09347"
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                           yFract="0.59157222"
                           z3="2.08264"
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                           yFract="0.82601447"
                           z3="2.16593"
                           zFract="0.08131846"/>
                     <atom elementType="Cu"
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                           y3="6.50956"
                           yFract="0.73386481"
                           z3="26.58673"
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                           y3="4.35416"
                           yFract="0.49087262"
                           z3="0.05778"
                           zFract="0.00216931"/>
                     <atom elementType="Cu"
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                           x3="4.03045"
                           xFract="0.02448941"
                           y3="6.54649"
                           yFract="0.73802817"
                           z3="26.59556"
                           zFract="0.99851339"/>
                     <atom elementType="Cu"
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                           x3="5.03667"
                           xFract="0.0770457"
                           y3="7.35694"
                           yFract="0.82939544"
                           z3="14.6442"
                           zFract="0.54980718"/>
                     <atom elementType="Cu"
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                           x3="3.66575"
                           xFract="0.06913199"
                           y3="5.12283"
                           yFract="0.57752976"
                           z3="14.43329"
                           zFract="0.5418887"/>
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                           x3="10.40241"
                           xFract="0.51992383"
                           y3="8.7938"
                           yFract="0.99138196"
                           z3="26.61075"
                           zFract="0.99908369"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96685"
                           xFract="0.83007128"
                           y3="0.80517"
                           yFract="0.09077202"
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               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.3499"
                           xFract="0.02906564"
                           y3="8.75066"
                           yFract="0.98651851"
                           z3="0.00049"
                           zFract="0.0000184"/>
                     <atom elementType="Cu"
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                           x3="3.68208"
                           xFract="0.31690388"
                           y3="0.75552"
                           yFract="0.08517466"
                           z3="14.48013"
                           zFract="0.54364727"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89156"
                           xFract="0.31179866"
                           y3="2.94097"
                           yFract="0.33155457"
                           z3="14.49062"
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                     <atom elementType="Cu"
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                           x3="3.81554"
                           xFract="0.25308318"
                           y3="2.11889"
                           yFract="0.23887618"
                           z3="12.39382"
                           zFract="0.46531809"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67585"
                           xFract="0.25546547"
                           y3="8.76288"
                           yFract="0.98789615"
                           z3="12.41252"
                           zFract="0.46602017"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.47897"
                           xFract="0.99807959"
                           y3="2.17574"
                           yFract="0.24528524"
                           z3="12.44646"
                           zFract="0.46729443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09102"
                           xFract="0.00415689"
                           y3="8.74416"
                           yFract="0.98578572"
                           z3="12.55649"
                           zFract="0.47142543"/>
                     <atom elementType="Cu"
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                           x3="6.43523"
                           xFract="0.4242282"
                           y3="3.62013"
                           yFract="0.40812067"
                           z3="10.52058"
                           zFract="0.39498849"/>
                     <atom elementType="Cu"
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                           x3="5.22515"
                           xFract="0.43870186"
                           y3="1.26744"
                           yFract="0.14288671"
                           z3="10.38898"
                           zFract="0.39004765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.86971"
                           xFract="0.17539902"
                           y3="3.59087"
                           yFract="0.404822"
                           z3="10.35164"
                           zFract="0.38864574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54622"
                           xFract="0.17376311"
                           y3="1.32754"
                           yFract="0.14966217"
                           z3="10.32931"
                           zFract="0.38780738"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.39856"
                           xFract="0.40741049"
                           y3="3.85497"
                           yFract="0.43459571"
                           z3="4.21598"
                           zFract="0.15828629"/>
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                           id="a21"
                           x3="5.15355"
                           xFract="0.42176463"
                           y3="1.4439"
                           yFract="0.16278019"
                           z3="4.20133"
                           zFract="0.15773626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88769"
                           xFract="0.16580415"
                           y3="3.79223"
                           yFract="0.42752262"
                           z3="4.18695"
                           zFract="0.15719638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47791"
                           xFract="0.15318214"
                           y3="1.57434"
                           yFract="0.17748553"
                           z3="4.0618"
                           zFract="0.1524977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34372"
                           xFract="0.08792945"
                           y3="0.76748"
                           yFract="0.08652299"
                           z3="2.03188"
                           zFract="0.07628564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85169"
                           xFract="0.11132963"
                           y3="2.96423"
                           yFract="0.33417682"
                           z3="2.06745"
                           zFract="0.0776211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01346"
                           xFract="0.3467056"
                           y3="0.80079"
                           yFract="0.09027824"
                           z3="2.03598"
                           zFract="0.07643957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36518"
                           xFract="0.35674353"
                           y3="2.96396"
                           yFract="0.33414638"
                           z3="2.1309"
                           zFract="0.08000329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04053"
                           xFract="0.26788571"
                           y3="2.24598"
                           yFract="0.25320385"
                           z3="26.61345"
                           zFract="0.99918506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.92581"
                           xFract="0.27519624"
                           y3="8.84579"
                           yFract="0.99724313"
                           z3="26.58518"
                           zFract="0.99812368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.47282"
                           xFract="0.02564919"
                           y3="2.09597"
                           yFract="0.23629226"
                           z3="0.06788"
                           zFract="0.00254851"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42924"
                           xFract="0.07609244"
                           y3="2.85765"
                           yFract="0.32216137"
                           z3="14.45436"
                           zFract="0.54267975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17646"
                           xFract="0.07556886"
                           y3="0.69706"
                           yFract="0.07858408"
                           z3="14.41725"
                           zFract="0.54128648"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68864"
                           xFract="0.01793643"
                           y3="4.33866"
                           yFract="0.48912521"
                           z3="0.04844"
                           zFract="0.00181865"/>
                     <atom elementType="Cu"
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                           xFract="0.31060363"
                           y3="5.1387"
                           yFract="0.57931889"
                           z3="14.76677"
                           zFract="0.55440899"/>
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                           xFract="0.32625808"
                           y3="7.38898"
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                           xFract="0.00121221"
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                     <atom elementType="Cu"
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                           z3="2.08342"
                           zFract="0.07822068"/>
                     <atom elementType="Cu"
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                           y3="7.38724"
                           yFract="0.83281135"
                           z3="2.08926"
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                     <atom elementType="Cu"
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                           y3="5.24619"
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                           z3="2.0821"
                           zFract="0.07817112"/>
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                           z3="2.17407"
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                     <atom elementType="Cu"
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                           y3="6.51237"
                           yFract="0.7341816"
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                           zFract="0.99803582"/>
                     <atom elementType="Cu"
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                           y3="4.36613"
                           yFract="0.49222208"
                           z3="0.06456"
                           zFract="0.00242386"/>
                     <atom elementType="Cu"
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                           x3="4.02689"
                           xFract="0.02334141"
                           y3="6.56069"
                           yFract="0.73962902"
                           z3="26.59064"
                           zFract="0.99832867"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.03682"
                           xFract="0.07740814"
                           y3="7.35077"
                           yFract="0.82869985"
                           z3="14.65674"
                           zFract="0.55027798"/>
                     <atom elementType="Cu"
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                           xFract="0.06906775"
                           y3="5.11718"
                           yFract="0.5768928"
                           z3="14.43333"
                           zFract="0.5418902"/>
                     <atom elementType="Cu"
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                           x3="10.40771"
                           xFract="0.51933196"
                           y3="8.81348"
                           yFract="0.99360061"
                           z3="26.6147"
                           zFract="0.99923199"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96436"
                           xFract="0.83013425"
                           y3="0.79974"
                           yFract="0.09015986"
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               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34789"
                           xFract="0.02856726"
                           y3="8.75602"
                           yFract="0.98712278"
                           z3="26.63181"
                           zFract="0.99987437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.68515"
                           xFract="0.31739414"
                           y3="0.75214"
                           yFract="0.08479361"
                           z3="14.47176"
                           zFract="0.54333303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.88984"
                           xFract="0.31169161"
                           y3="2.93989"
                           yFract="0.33143282"
                           z3="14.49233"
                           zFract="0.54410531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82117"
                           xFract="0.25338877"
                           y3="2.12322"
                           yFract="0.23936433"
                           z3="12.38511"
                           zFract="0.46499108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67785"
                           xFract="0.25556209"
                           y3="8.76463"
                           yFract="0.98809344"
                           z3="12.41044"
                           zFract="0.46594208"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48034"
                           xFract="0.99828324"
                           y3="2.1745"
                           yFract="0.24514545"
                           z3="12.44112"
                           zFract="0.46709394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09636"
                           xFract="0.00475829"
                           y3="8.74274"
                           yFract="0.98562564"
                           z3="12.55626"
                           zFract="0.4714168"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43482"
                           xFract="0.42391534"
                           y3="3.62497"
                           yFract="0.40866632"
                           z3="10.51308"
                           zFract="0.3947069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.2277"
                           xFract="0.43900551"
                           y3="1.26647"
                           yFract="0.14277736"
                           z3="10.39549"
                           zFract="0.39029206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8798"
                           xFract="0.17569363"
                           y3="3.60312"
                           yFract="0.40620303"
                           z3="10.34198"
                           zFract="0.38828306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55389"
                           xFract="0.17433834"
                           y3="1.33062"
                           yFract="0.1500094"
                           z3="10.3350"
                           zFract="0.388021"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.39397"
                           xFract="0.40734115"
                           y3="3.84825"
                           yFract="0.43383812"
                           z3="4.21325"
                           zFract="0.15818379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15248"
                           xFract="0.42229825"
                           y3="1.43258"
                           yFract="0.16150401"
                           z3="4.20409"
                           zFract="0.15783989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88077"
                           xFract="0.16535908"
                           y3="3.78814"
                           yFract="0.42706153"
                           z3="4.18245"
                           zFract="0.15702743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47676"
                           xFract="0.15296953"
                           y3="1.57612"
                           yFract="0.1776862"
                           z3="4.06606"
                           zFract="0.15265764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34216"
                           xFract="0.08780025"
                           y3="0.76707"
                           yFract="0.08647676"
                           z3="2.03674"
                           zFract="0.07646811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85255"
                           xFract="0.11137526"
                           y3="2.96491"
                           yFract="0.33425348"
                           z3="2.07079"
                           zFract="0.07774649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01484"
                           xFract="0.34657709"
                           y3="0.80546"
                           yFract="0.09080472"
                           z3="2.02682"
                           zFract="0.07609567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36292"
                           xFract="0.35706232"
                           y3="2.95439"
                           yFract="0.3330675"
                           z3="2.13702"
                           zFract="0.08023306"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04411"
                           xFract="0.26812024"
                           y3="2.24802"
                           yFract="0.25343384"
                           z3="26.61562"
                           zFract="0.99926653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="7.91765"
                           xFract="0.27363182"
                           y3="8.85941"
                           yFract="0.9987786"
                           z3="26.58645"
                           zFract="0.99817136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46842"
                           xFract="0.0257055"
                           y3="2.08735"
                           yFract="0.23532047"
                           z3="0.07147"
                           zFract="0.0026833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4325"
                           xFract="0.07667115"
                           y3="2.85303"
                           yFract="0.32164053"
                           z3="14.46033"
                           zFract="0.54290389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17706"
                           xFract="0.07546172"
                           y3="0.7000"
                           yFract="0.07891553"
                           z3="14.41967"
                           zFract="0.54137734"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68813"
                           xFract="0.01779589"
                           y3="4.34027"
                           yFract="0.48930671"
                           z3="0.04575"
                           zFract="0.00171765"/>
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                           x3="6.14731"
                           xFract="0.31091891"
                           y3="5.1316"
                           yFract="0.57851846"
                           z3="14.77264"
                           zFract="0.55462938"/>
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                           xFract="0.32683182"
                           y3="7.38883"
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                           y3="6.68199"
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                           xFract="0.24724192"
                           y3="4.4402"
                           yFract="0.50057247"
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                           xFract="0.00167437"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.15684947"/>
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                           z3="2.07814"
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                     <atom elementType="Cu"
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                           y3="7.38602"
                           yFract="0.83267381"
                           z3="2.08498"
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                     <atom elementType="Cu"
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                           y3="5.24431"
                           yFract="0.59122499"
                           z3="2.08206"
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                     <atom elementType="Cu"
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                           yFract="0.82487358"
                           z3="2.18127"
                           zFract="0.0818944"/>
                     <atom elementType="Cu"
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                           xFract="0.25959446"
                           y3="6.51575"
                           yFract="0.73456265"
                           z3="26.57905"
                           zFract="0.99789353"/>
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                           xFract="0.26814451"
                           y3="4.37796"
                           yFract="0.49355575"
                           z3="0.07107"
                           zFract="0.00266828"/>
                     <atom elementType="Cu"
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                           x3="4.02258"
                           xFract="0.02212132"
                           y3="6.57487"
                           yFract="0.74122763"
                           z3="26.58587"
                           zFract="0.99814958"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.03669"
                           xFract="0.0777376"
                           y3="7.3447"
                           yFract="0.82801554"
                           z3="14.66929"
                           zFract="0.55074916"/>
                     <atom elementType="Cu"
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                           xFract="0.06897354"
                           y3="5.11175"
                           yFract="0.57628064"
                           z3="14.43395"
                           zFract="0.54191347"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.41337"
                           xFract="0.51875889"
                           y3="8.83345"
                           yFract="0.99585196"
                           z3="26.61853"
                           zFract="0.99937578"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96145"
                           xFract="0.83017877"
                           y3="0.79391"
                           yFract="0.08950261"
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               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34564"
                           xFract="0.02802911"
                           y3="8.76167"
                           yFract="0.98775974"
                           z3="26.62787"
                           zFract="0.99972645"/>
                     <atom elementType="Cu"
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                           x3="3.68838"
                           xFract="0.3179158"
                           y3="0.74848"
                           yFract="0.08438099"
                           z3="14.4638"
                           zFract="0.54303417"/>
                     <atom elementType="Cu"
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                           x3="4.88885"
                           xFract="0.31164907"
                           y3="2.93893"
                           yFract="0.33132459"
                           z3="14.49423"
                           zFract="0.54417665"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.82656"
                           xFract="0.25364557"
                           y3="2.1280"
                           yFract="0.23990321"
                           z3="12.3762"
                           zFract="0.46465656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67965"
                           xFract="0.25561382"
                           y3="8.76683"
                           yFract="0.98834146"
                           z3="12.40868"
                           zFract="0.465876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48157"
                           xFract="0.99849296"
                           y3="2.17291"
                           yFract="0.2449662"
                           z3="12.43566"
                           zFract="0.46688895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10108"
                           xFract="0.00525463"
                           y3="8.74211"
                           yFract="0.98555461"
                           z3="12.55546"
                           zFract="0.47138676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43425"
                           xFract="0.4235818"
                           y3="3.6299"
                           yFract="0.40922211"
                           z3="10.50488"
                           zFract="0.39439904"/>
                     <atom elementType="Cu"
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                           x3="5.22885"
                           xFract="0.439102"
                           y3="1.26675"
                           yFract="0.14280892"
                           z3="10.40242"
                           zFract="0.39055224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88966"
                           xFract="0.17596408"
                           y3="3.6154"
                           yFract="0.40758743"
                           z3="10.33292"
                           zFract="0.38794291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56174"
                           xFract="0.17491367"
                           y3="1.33401"
                           yFract="0.15039158"
                           z3="10.34143"
                           zFract="0.38826241"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.38985"
                           xFract="0.40735772"
                           y3="3.84082"
                           yFract="0.43300048"
                           z3="4.21042"
                           zFract="0.15807754"/>
                     <atom elementType="Cu"
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                           x3="5.15133"
                           xFract="0.42279137"
                           y3="1.42184"
                           yFract="0.16029322"
                           z3="4.20657"
                           zFract="0.157933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87396"
                           xFract="0.16495293"
                           y3="3.78355"
                           yFract="0.42654407"
                           z3="4.17814"
                           zFract="0.15686561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47646"
                           xFract="0.15284836"
                           y3="1.57775"
                           yFract="0.17786996"
                           z3="4.07103"
                           zFract="0.15284423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34075"
                           xFract="0.08770825"
                           y3="0.76626"
                           yFract="0.08638545"
                           z3="2.04207"
                           zFract="0.07666822"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85219"
                           xFract="0.11131419"
                           y3="2.96537"
                           yFract="0.33430534"
                           z3="2.07423"
                           zFract="0.07787565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01582"
                           xFract="0.34644392"
                           y3="0.80952"
                           yFract="0.09126243"
                           z3="2.01799"
                           zFract="0.07576415"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3603"
                           xFract="0.35735386"
                           y3="2.94468"
                           yFract="0.33197282"
                           z3="2.14318"
                           zFract="0.08046433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04789"
                           xFract="0.26840249"
                           y3="2.24956"
                           yFract="0.25360745"
                           z3="26.61776"
                           zFract="0.99934687"/>
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                           id="a29"
                           x3="2.78792"
                           xFract="0.27205785"
                           y3="0.00238"
                           yFract="0.00026831"
                           z3="26.58811"
                           zFract="0.99823368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.46408"
                           xFract="0.02572257"
                           y3="2.07953"
                           yFract="0.23443887"
                           z3="0.07469"
                           zFract="0.00280419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4356"
                           xFract="0.07718914"
                           y3="2.84921"
                           yFract="0.32120987"
                           z3="14.46645"
                           zFract="0.54313367"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1780"
                           xFract="0.0753889"
                           y3="0.70292"
                           yFract="0.07924472"
                           z3="14.42297"
                           zFract="0.54150124"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68728"
                           xFract="0.01759847"
                           y3="4.3423"
                           yFract="0.48953557"
                           z3="0.04274"
                           zFract="0.00160465"/>
                     <atom elementType="Cu"
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                           xFract="0.31131556"
                           y3="5.12439"
                           yFract="0.57770563"
                           z3="14.77785"
                           zFract="0.55482498"/>
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                           xFract="0.32738988"
                           y3="7.38856"
                           yFract="0.83296016"
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                           y3="6.67788"
                           yFract="0.75284061"
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                           y3="4.43921"
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                           xFract="0.00207806"
                           y3="6.58182"
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                           y3="4.41599"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.11528"
                           yFract="0.5766786"
                           z3="2.0730"
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                     <atom elementType="Cu"
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                           y3="7.38494"
                           yFract="0.83255206"
                           z3="2.08066"
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                     <atom elementType="Cu"
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                           y3="5.24176"
                           yFract="0.59093751"
                           z3="2.08253"
                           zFract="0.07818726"/>
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                           yFract="0.82448351"
                           z3="2.18742"
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                     <atom elementType="Cu"
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                           y3="6.51974"
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                     <atom elementType="Cu"
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                           xFract="0.26692673"
                           y3="4.38957"
                           yFract="0.49486462"
                           z3="0.07729"
                           zFract="0.0029018"/>
                     <atom elementType="Cu"
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                           x3="4.01752"
                           xFract="0.02083137"
                           y3="6.58899"
                           yFract="0.74281947"
                           z3="26.58126"
                           zFract="0.9979765"/>
                     <atom elementType="Cu"
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                           x3="5.03628"
                           xFract="0.07803183"
                           y3="7.33877"
                           yFract="0.82734702"
                           z3="14.6818"
                           zFract="0.55121884"/>
                     <atom elementType="Cu"
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                           xFract="0.06885043"
                           y3="5.10659"
                           yFract="0.57569892"
                           z3="14.43517"
                           zFract="0.54195928"/>
                     <atom elementType="Cu"
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                           x3="10.41935"
                           xFract="0.51820747"
                           y3="8.85359"
                           yFract="0.99812247"
                           z3="26.62223"
                           zFract="0.9995147"/>
                     <atom elementType="Cu"
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                           x3="8.95815"
                           xFract="0.83020832"
                           y3="0.78767"
                           yFract="0.08879913"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34314"
                           xFract="0.02745189"
                           y3="8.76758"
                           yFract="0.98842601"
                           z3="26.62385"
                           zFract="0.99957552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.69172"
                           xFract="0.31846399"
                           y3="0.74454"
                           yFract="0.08393681"
                           z3="14.45628"
                           zFract="0.54275184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.8886"
                           xFract="0.3116737"
                           y3="2.93806"
                           yFract="0.33122651"
                           z3="14.49632"
                           zFract="0.54425512"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83163"
                           xFract="0.25384238"
                           y3="2.13329"
                           yFract="0.24049958"
                           z3="12.36713"
                           zFract="0.46431603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68121"
                           xFract="0.25561675"
                           y3="8.76948"
                           yFract="0.98864021"
                           z3="12.40725"
                           zFract="0.46582231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.4827"
                           xFract="0.99871038"
                           y3="2.17101"
                           yFract="0.244752"
                           z3="12.43009"
                           zFract="0.46667982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10514"
                           xFract="0.00564144"
                           y3="8.74228"
                           yFract="0.98557378"
                           z3="12.55415"
                           zFract="0.47133758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43356"
                           xFract="0.42323372"
                           y3="3.63488"
                           yFract="0.40978354"
                           z3="10.4961"
                           zFract="0.3940694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.22862"
                           xFract="0.43899217"
                           y3="1.2683"
                           yFract="0.14298366"
                           z3="10.40967"
                           zFract="0.39082444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8992"
                           xFract="0.17620386"
                           y3="3.62767"
                           yFract="0.40897071"
                           z3="10.32455"
                           zFract="0.38762866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56971"
                           xFract="0.17548098"
                           y3="1.33775"
                           yFract="0.15081321"
                           z3="10.34852"
                           zFract="0.3885286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.38619"
                           xFract="0.40745584"
                           y3="3.83274"
                           yFract="0.43208957"
                           z3="4.20757"
                           zFract="0.15797054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15012"
                           xFract="0.42324424"
                           y3="1.41171"
                           yFract="0.1591512"
                           z3="4.20875"
                           zFract="0.15801484"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86736"
                           xFract="0.16459265"
                           y3="3.77851"
                           yFract="0.42597587"
                           z3="4.17407"
                           zFract="0.1567128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47701"
                           xFract="0.15282202"
                           y3="1.57917"
                           yFract="0.17803005"
                           z3="4.07668"
                           zFract="0.15305636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33948"
                           xFract="0.0876519"
                           y3="0.76506"
                           yFract="0.08625016"
                           z3="2.04787"
                           zFract="0.07688598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85055"
                           xFract="0.11114223"
                           y3="2.96558"
                           yFract="0.33432902"
                           z3="2.07771"
                           zFract="0.0780063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01637"
                           xFract="0.34630766"
                           y3="0.81289"
                           yFract="0.09164235"
                           z3="2.00957"
                           zFract="0.07544803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35734"
                           xFract="0.35761671"
                           y3="2.93489"
                           yFract="0.33086913"
                           z3="2.14935"
                           zFract="0.08069598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05185"
                           xFract="0.26872598"
                           y3="2.25068"
                           yFract="0.25373372"
                           z3="26.61985"
                           zFract="0.99942534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77919"
                           xFract="0.27048908"
                           y3="0.01509"
                           yFract="0.00170119"
                           z3="26.59017"
                           zFract="0.99831102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.45979"
                           xFract="0.0256921"
                           y3="2.07264"
                           yFract="0.23366211"
                           z3="0.07756"
                           zFract="0.00291194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.43853"
                           xFract="0.07764487"
                           y3="2.8462"
                           yFract="0.32087054"
                           z3="14.47266"
                           zFract="0.54336682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17928"
                           xFract="0.07535322"
                           y3="0.70577"
                           yFract="0.07956602"
                           z3="14.42712"
                           zFract="0.54165705"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6861"
                           xFract="0.01734798"
                           y3="4.3447"
                           yFract="0.48980614"
                           z3="0.03942"
                           zFract="0.00148"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.14788"
                           xFract="0.3117919"
                           y3="5.1171"
                           yFract="0.57688378"
                           z3="14.78238"
                           zFract="0.55499506"/>
                     <atom elementType="Cu"
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                           x3="7.62435"
                           xFract="0.32792849"
                           y3="7.38815"
                           yFract="0.83291394"
                           z3="14.77534"
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                     <atom elementType="Cu"
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                           xFract="0.24107631"
                           y3="6.67285"
                           yFract="0.75227355"
                           z3="12.59266"
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                           xFract="0.24651035"
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                           yFract="0.50027823"
                           z3="12.45698"
                           zFract="0.46768939"/>
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                           xFract="0.00242112"
                           y3="6.57925"
                           yFract="0.74172141"
                           z3="12.4979"
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                           xFract="0.99556385"
                           y3="4.43045"
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                           xFract="0.43445547"
                           y3="7.95363"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.16173432"
                           y3="8.22234"
                           yFract="0.92695758"
                           z3="4.12987"
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                     <atom elementType="Cu"
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                           y3="6.0144"
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                           z3="4.17585"
                           zFract="0.15677963"/>
                     <atom elementType="Cu"
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                           x3="3.89118"
                           xFract="0.09157028"
                           y3="5.11522"
                           yFract="0.57667184"
                           z3="2.06801"
                           zFract="0.07764212"/>
                     <atom elementType="Cu"
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                           x3="5.18373"
                           xFract="0.08987767"
                           y3="7.38401"
                           yFract="0.83244721"
                           z3="2.07628"
                           zFract="0.07795261"/>
                     <atom elementType="Cu"
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                           xFract="0.33383255"
                           y3="5.23855"
                           yFract="0.59057563"
                           z3="2.08353"
                           zFract="0.07822481"/>
                     <atom elementType="Cu"
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                           xFract="0.33358111"
                           y3="7.31101"
                           yFract="0.82421745"
                           z3="2.1924"
                           zFract="0.08231226"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.40043"
                           xFract="0.25712426"
                           y3="6.52436"
                           yFract="0.73553331"
                           z3="26.57183"
                           zFract="0.99762246"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.26237"
                           xFract="0.26570871"
                           y3="4.40089"
                           yFract="0.4961408"
                           z3="0.08321"
                           zFract="0.00312407"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="4.01169"
                           xFract="0.01947133"
                           y3="6.60302"
                           yFract="0.74440116"
                           z3="26.57679"
                           zFract="0.99780868"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.0356"
                           xFract="0.07829125"
                           y3="7.33299"
                           yFract="0.8266954"
                           z3="14.69422"
                           zFract="0.55168515"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.64918"
                           xFract="0.06870415"
                           y3="5.10172"
                           yFract="0.5751499"
                           z3="14.4370"
                           zFract="0.54202798"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.30436"
                           xFract="0.51767972"
                           y3="0.00353"
                           yFract="0.00039796"
                           z3="26.62577"
                           zFract="0.9996476"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.95446"
                           xFract="0.83022178"
                           y3="0.78104"
                           yFract="0.08805169"
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               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.34041"
                           xFract="0.02683643"
                           y3="8.77377"
                           yFract="0.98912385"
                           z3="26.61977"
                           zFract="0.99942234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.69518"
                           xFract="0.31903685"
                           y3="0.74037"
                           yFract="0.0834667"
                           z3="14.44926"
                           zFract="0.54248828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.88909"
                           xFract="0.31176494"
                           y3="2.93729"
                           yFract="0.3311397"
                           z3="14.4986"
                           zFract="0.54434072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83633"
                           xFract="0.25397094"
                           y3="2.13915"
                           yFract="0.24116022"
                           z3="12.35798"
                           zFract="0.4639725"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68249"
                           xFract="0.25556754"
                           y3="8.77257"
                           yFract="0.98898856"
                           z3="12.40618"
                           zFract="0.46578214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48378"
                           xFract="0.99893871"
                           y3="2.16883"
                           yFract="0.24450624"
                           z3="12.42444"
                           zFract="0.4664677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1085"
                           xFract="0.0059165"
                           y3="8.74322"
                           yFract="0.98567975"
                           z3="12.55237"
                           zFract="0.47127075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43279"
                           xFract="0.42287557"
                           y3="3.6399"
                           yFract="0.41034947"
                           z3="10.48682"
                           zFract="0.39372099"/>
                     <atom elementType="Cu"
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                           x3="5.22705"
                           xFract="0.43868106"
                           y3="1.2711"
                           yFract="0.14329933"
                           z3="10.41714"
                           zFract="0.3911049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90832"
                           xFract="0.17640601"
                           y3="3.63988"
                           yFract="0.41034722"
                           z3="10.31692"
                           zFract="0.3873422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57778"
                           xFract="0.17603608"
                           y3="1.34188"
                           yFract="0.15127881"
                           z3="10.35617"
                           zFract="0.38881582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.38298"
                           xFract="0.40763059"
                           y3="3.82408"
                           yFract="0.43111328"
                           z3="4.20472"
                           zFract="0.15786354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14881"
                           xFract="0.42365128"
                           y3="1.40222"
                           yFract="0.15808133"
                           z3="4.2106"
                           zFract="0.1580843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86103"
                           xFract="0.16428241"
                           y3="3.77305"
                           yFract="0.42536033"
                           z3="4.17028"
                           zFract="0.15657051"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47844"
                           xFract="0.15289624"
                           y3="1.58033"
                           yFract="0.17816082"
                           z3="4.08299"
                           zFract="0.15329326"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33831"
                           xFract="0.08762673"
                           y3="0.76348"
                           yFract="0.08607204"
                           z3="2.05416"
                           zFract="0.07712213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8476"
                           xFract="0.11085703"
                           y3="2.96553"
                           yFract="0.33432338"
                           z3="2.08117"
                           zFract="0.0781362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01649"
                           xFract="0.34617169"
                           y3="0.81551"
                           yFract="0.09193772"
                           z3="2.00164"
                           zFract="0.0751503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35403"
                           xFract="0.35784765"
                           y3="2.92506"
                           yFract="0.32976094"
                           z3="2.15547"
                           zFract="0.08092575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05597"
                           xFract="0.26908426"
                           y3="2.25146"
                           yFract="0.25382165"
                           z3="26.62188"
                           zFract="0.99950156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77029"
                           xFract="0.26893696"
                           y3="0.02721"
                           yFract="0.00306756"
                           z3="26.59261"
                           zFract="0.99840263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.45554"
                           xFract="0.02560523"
                           y3="2.06682"
                           yFract="0.23300599"
                           z3="0.08009"
                           zFract="0.00300693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44133"
                           xFract="0.07804507"
                           y3="2.84395"
                           yFract="0.32061688"
                           z3="14.4789"
                           zFract="0.54360109"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18088"
                           xFract="0.07535611"
                           y3="0.70849"
                           yFract="0.07987266"
                           z3="14.4321"
                           zFract="0.54184402"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68459"
                           xFract="0.01704611"
                           y3="4.34744"
                           yFract="0.49011503"
                           z3="0.03577"
                           zFract="0.00134296"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.1493"
                           xFract="0.31234484"
                           y3="5.10975"
                           yFract="0.57605517"
                           z3="14.78624"
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                           xFract="0.32844571"
                           y3="7.3876"
                           yFract="0.83285194"
                           z3="14.77467"
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                     <atom elementType="Cu"
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                           z3="4.13224"
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                     <atom elementType="Cu"
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                           y3="5.11593"
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                           y3="7.38325"
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                           z3="2.07188"
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                     <atom elementType="Cu"
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                           yFract="0.59014385"
                           z3="2.08507"
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                           y3="7.30975"
                           yFract="0.8240754"
                           z3="2.19612"
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                     <atom elementType="Cu"
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                           xFract="0.25602271"
                           y3="6.52963"
                           yFract="0.73612743"
                           z3="26.56843"
                           zFract="0.99749481"/>
                     <atom elementType="Cu"
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                           xFract="0.26449299"
                           y3="4.41184"
                           yFract="0.49737526"
                           z3="0.0888"
                           zFract="0.00333394"/>
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                           x3="4.00508"
                           xFract="0.01804246"
                           y3="6.61692"
                           yFract="0.7459682"
                           z3="26.57247"
                           zFract="0.99764649"/>
                     <atom elementType="Cu"
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                           x3="5.03465"
                           xFract="0.07851529"
                           y3="7.32737"
                           yFract="0.82606182"
                           z3="14.70651"
                           zFract="0.55214657"/>
                     <atom elementType="Cu"
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                           x3="3.64486"
                           xFract="0.06853885"
                           y3="5.09717"
                           yFract="0.57463695"
                           z3="14.43945"
                           zFract="0.54211997"/>
                     <atom elementType="Cu"
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                           x3="5.31084"
                           xFract="0.51717825"
                           y3="0.02365"
                           yFract="0.00266622"
                           z3="26.62916"
                           zFract="0.99977488"/>
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                           x3="8.95042"
                           xFract="0.83022305"
                           y3="0.77402"
                           yFract="0.08726028"
                           z3="14.63037"
                           zFract="0.54928794"/>
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               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.33744"
                           xFract="0.02618233"
                           y3="8.78023"
                           yFract="0.98985213"
                           z3="26.61563"
                           zFract="0.9992669"/>
                     <atom elementType="Cu"
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                           x3="3.69871"
                           xFract="0.31962782"
                           y3="0.7360"
                           yFract="0.08297404"
                           z3="14.44278"
                           zFract="0.54224499"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89031"
                           xFract="0.31192464"
                           y3="2.93657"
                           yFract="0.33105853"
                           z3="14.50106"
                           zFract="0.54443308"/>
                     <atom elementType="Cu"
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                           x3="3.8406"
                           xFract="0.25402257"
                           y3="2.14563"
                           yFract="0.24189075"
                           z3="12.34882"
                           zFract="0.46362859"/>
                     <atom elementType="Cu"
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                           x3="7.68345"
                           xFract="0.25546342"
                           y3="8.77608"
                           yFract="0.98938427"
                           z3="12.40552"
                           zFract="0.46575736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48483"
                           xFract="0.99917594"
                           y3="2.16644"
                           yFract="0.2442368"
                           z3="12.41873"
                           zFract="0.46625332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11115"
                           xFract="0.00608053"
                           y3="8.7449"
                           yFract="0.98586915"
                           z3="12.55014"
                           zFract="0.47118703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4320"
                           xFract="0.42251491"
                           y3="3.64493"
                           yFract="0.41091654"
                           z3="10.47715"
                           zFract="0.39335793"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.22423"
                           xFract="0.43817801"
                           y3="1.27514"
                           yFract="0.14375478"
                           z3="10.42472"
                           zFract="0.39138948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91694"
                           xFract="0.17656442"
                           y3="3.6520"
                           yFract="0.41171358"
                           z3="10.3101"
                           zFract="0.38708615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.58588"
                           xFract="0.1765693"
                           y3="1.34645"
                           yFract="0.15179402"
                           z3="10.36425"
                           zFract="0.38911918"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.38022"
                           xFract="0.40787858"
                           y3="3.8149"
                           yFract="0.43007835"
                           z3="4.20194"
                           zFract="0.15775917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14743"
                           xFract="0.42401371"
                           y3="1.3934"
                           yFract="0.157087"
                           z3="4.21209"
                           zFract="0.15814024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85505"
                           xFract="0.16402832"
                           y3="3.7672"
                           yFract="0.42470083"
                           z3="4.16682"
                           zFract="0.15644061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48075"
                           xFract="0.15307443"
                           y3="1.58117"
                           yFract="0.17825552"
                           z3="4.08994"
                           zFract="0.1535542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33722"
                           xFract="0.08762966"
                           y3="0.76154"
                           yFract="0.08585333"
                           z3="2.06094"
                           zFract="0.07737668"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84332"
                           xFract="0.11045608"
                           y3="2.96523"
                           yFract="0.33428956"
                           z3="2.08453"
                           zFract="0.07826235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01617"
                           xFract="0.34603729"
                           y3="0.81734"
                           yFract="0.09214403"
                           z3="1.99429"
                           zFract="0.07487435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35036"
                           xFract="0.35804231"
                           y3="2.91525"
                           yFract="0.32865499"
                           z3="2.1615"
                           zFract="0.08115214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0602"
                           xFract="0.2694685"
                           y3="2.25197"
                           yFract="0.25387915"
                           z3="26.62384"
                           zFract="0.99957514"/>
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                           id="a29"
                           x3="2.76131"
                           xFract="0.26741537"
                           y3="0.03865"
                           yFract="0.00435726"
                           z3="26.59542"
                           zFract="0.99850813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.45131"
                           xFract="0.02545492"
                           y3="2.06216"
                           yFract="0.23248064"
                           z3="0.08231"
                           zFract="0.00309028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44401"
                           xFract="0.07839128"
                           y3="2.84245"
                           yFract="0.32044778"
                           z3="14.48513"
                           zFract="0.54383499"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18278"
                           xFract="0.07539844"
                           y3="0.71103"
                           yFract="0.08015901"
                           z3="14.43788"
                           zFract="0.54206102"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68275"
                           xFract="0.0166951"
                           y3="4.35048"
                           yFract="0.49045775"
                           z3="0.03182"
                           zFract="0.00119466"/>
                     <atom elementType="Cu"
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                           xFract="0.3129744"
                           y3="5.10234"
                           yFract="0.57521979"
                           z3="14.78942"
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                           xFract="0.32893608"
                           y3="7.38692"
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                           z3="14.77343"
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                           y3="7.38269"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="6.63065"
                           yFract="0.74751607"
                           z3="26.56829"
                           zFract="0.99748955"/>
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                           x3="5.03346"
                           xFract="0.07870519"
                           y3="7.32194"
                           yFract="0.82544966"
                           z3="14.71862"
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                     <atom elementType="Cu"
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                           y3="5.09299"
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                           zFract="0.54223673"/>
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                           xFract="0.51670481"
                           y3="0.04355"
                           yFract="0.00490967"
                           z3="26.63234"
                           zFract="0.99989427"/>
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                           x3="8.94605"
                           xFract="0.83021295"
                           y3="0.76663"
                           yFract="0.08642716"
                           z3="14.63113"
                           zFract="0.54931647"/>
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               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.33422"
                           xFract="0.02548916"
                           y3="8.78695"
                           yFract="0.99060971"
                           z3="26.61146"
                           zFract="0.99911034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.70229"
                           xFract="0.32023326"
                           y3="0.73146"
                           yFract="0.08246222"
                           z3="14.43688"
                           zFract="0.54202348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89226"
                           xFract="0.31215392"
                           y3="2.93588"
                           yFract="0.33098074"
                           z3="14.50372"
                           zFract="0.54453294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.84437"
                           xFract="0.25398704"
                           y3="2.15279"
                           yFract="0.24269794"
                           z3="12.33975"
                           zFract="0.46328807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68404"
                           xFract="0.25530062"
                           y3="8.77999"
                           yFract="0.98982507"
                           z3="12.40529"
                           zFract="0.46574872"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48591"
                           xFract="0.99942682"
                           y3="2.16386"
                           yFract="0.24394594"
                           z3="12.41299"
                           zFract="0.46603782"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11309"
                           xFract="0.00613521"
                           y3="8.74729"
                           yFract="0.98613859"
                           z3="12.54752"
                           zFract="0.47108866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43122"
                           xFract="0.42215692"
                           y3="3.64993"
                           yFract="0.41148022"
                           z3="10.4672"
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                     <atom elementType="Cu"
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                           x3="5.22025"
                           xFract="0.43749293"
                           y3="1.2804"
                           yFract="0.14434777"
                           z3="10.43231"
                           zFract="0.39167445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92498"
                           xFract="0.17667466"
                           y3="3.66397"
                           yFract="0.41306304"
                           z3="10.30416"
                           zFract="0.38686313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59398"
                           xFract="0.17707659"
                           y3="1.35148"
                           yFract="0.15236108"
                           z3="10.37266"
                           zFract="0.38943492"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37788"
                           xFract="0.40819408"
                           y3="3.80525"
                           yFract="0.42899045"
                           z3="4.19928"
                           zFract="0.1576593"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14595"
                           xFract="0.42432749"
                           y3="1.38527"
                           yFract="0.15617045"
                           z3="4.21321"
                           zFract="0.15818229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84949"
                           xFract="0.1638344"
                           y3="3.76101"
                           yFract="0.42400299"
                           z3="4.16371"
                           zFract="0.15632384"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48394"
                           xFract="0.15335938"
                           y3="1.58164"
                           yFract="0.17830851"
                           z3="4.09749"
                           zFract="0.15383766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33619"
                           xFract="0.08765762"
                           y3="0.75926"
                           yFract="0.08559629"
                           z3="2.06822"
                           zFract="0.07765"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83767"
                           xFract="0.10993602"
                           y3="2.96467"
                           yFract="0.33422643"
                           z3="2.08773"
                           zFract="0.0783825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01538"
                           xFract="0.34590492"
                           y3="0.81832"
                           yFract="0.09225451"
                           z3="1.98757"
                           zFract="0.07462205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34633"
                           xFract="0.358199"
                           y3="2.90549"
                           yFract="0.32755468"
                           z3="2.1674"
                           zFract="0.08137365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06452"
                           xFract="0.26987167"
                           y3="2.2523"
                           yFract="0.25391635"
                           z3="26.62571"
                           zFract="0.99964535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75233"
                           xFract="0.26593662"
                           y3="0.04933"
                           yFract="0.00556129"
                           z3="26.59858"
                           zFract="0.99862677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.44708"
                           xFract="0.02523189"
                           y3="2.05879"
                           yFract="0.23210071"
                           z3="0.08425"
                           zFract="0.00316311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44662"
                           xFract="0.07869063"
                           y3="2.84166"
                           yFract="0.32035871"
                           z3="14.49131"
                           zFract="0.54406702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18496"
                           xFract="0.07548219"
                           y3="0.71332"
                           yFract="0.08041718"
                           z3="14.4444"
                           zFract="0.54230581"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68059"
                           xFract="0.0162982"
                           y3="4.35378"
                           yFract="0.49082978"
                           z3="0.02758"
                           zFract="0.00103547"/>
                     <atom elementType="Cu"
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                           xFract="0.3136765"
                           y3="5.09489"
                           yFract="0.57437991"
                           z3="14.79194"
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                           xFract="0.32939724"
                           y3="7.3861"
                           yFract="0.83268283"
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                           zFract="0.55459146"/>
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                           xFract="0.24217421"
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                     <atom elementType="Cu"
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                           z3="2.06302"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.99725753"/>
                     <atom elementType="Cu"
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                           y3="4.43241"
                           yFract="0.49969425"
                           z3="0.09891"
                           zFract="0.00371351"/>
                     <atom elementType="Cu"
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                           xFract="0.01499995"
                           y3="6.64417"
                           yFract="0.74904026"
                           z3="26.56425"
                           zFract="0.99733787"/>
                     <atom elementType="Cu"
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                           x3="5.03202"
                           xFract="0.07885997"
                           y3="7.3167"
                           yFract="0.82485892"
                           z3="14.7305"
                           zFract="0.55304726"/>
                     <atom elementType="Cu"
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                           xFract="0.06816548"
                           y3="5.08921"
                           yFract="0.57373956"
                           z3="14.44633"
                           zFract="0.54237827"/>
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                           xFract="0.51625957"
                           y3="0.06314"
                           yFract="0.00711818"
                           z3="0.00014"
                           zFract="0.00000526"/>
                     <atom elementType="Cu"
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                           x3="8.94137"
                           xFract="0.83019232"
                           y3="0.75889"
                           yFract="0.08555458"
                           z3="14.63176"
                           zFract="0.54934012"/>
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               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.33077"
                           xFract="0.02475944"
                           y3="8.79392"
                           yFract="0.99139549"
                           z3="26.60726"
                           zFract="0.99895266"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.70592"
                           xFract="0.32085091"
                           y3="0.72679"
                           yFract="0.08193574"
                           z3="14.43162"
                           zFract="0.541826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89492"
                           xFract="0.31245139"
                           y3="2.93521"
                           yFract="0.33090521"
                           z3="14.50658"
                           zFract="0.54464032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.84759"
                           xFract="0.25385668"
                           y3="2.16068"
                           yFract="0.24358743"
                           z3="12.33087"
                           zFract="0.46295467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68422"
                           xFract="0.25507694"
                           y3="8.78427"
                           yFract="0.99030758"
                           z3="12.40554"
                           zFract="0.46575811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.48703"
                           xFract="0.99968892"
                           y3="2.16115"
                           yFract="0.24364042"
                           z3="12.40724"
                           zFract="0.46582194"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11432"
                           xFract="0.00608281"
                           y3="8.75035"
                           yFract="0.98648356"
                           z3="12.54455"
                           zFract="0.47097715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4305"
                           xFract="0.42180703"
                           y3="3.65489"
                           yFract="0.41203939"
                           z3="10.45708"
                           zFract="0.39260442"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.21522"
                           xFract="0.43663827"
                           y3="1.28685"
                           yFract="0.14507492"
                           z3="10.43978"
                           zFract="0.3919549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.93236"
                           xFract="0.17673061"
                           y3="3.67576"
                           yFract="0.4143922"
                           z3="10.29915"
                           zFract="0.38667504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60201"
                           xFract="0.17754886"
                           y3="1.35701"
                           yFract="0.15298452"
                           z3="10.38127"
                           zFract="0.38975818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37592"
                           xFract="0.40856978"
                           y3="3.79519"
                           yFract="0.42785632"
                           z3="4.1968"
                           zFract="0.15756619"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14439"
                           xFract="0.42459231"
                           y3="1.37787"
                           yFract="0.1553362"
                           z3="4.21394"
                           zFract="0.1582097"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84442"
                           xFract="0.16370523"
                           y3="3.75452"
                           yFract="0.42327133"
                           z3="4.1610"
                           zFract="0.1562221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48802"
                           xFract="0.15375659"
                           y3="1.58166"
                           yFract="0.17831076"
                           z3="4.10563"
                           zFract="0.15414327"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33521"
                           xFract="0.0877085"
                           y3="0.75666"
                           yFract="0.08530318"
                           z3="2.07597"
                           zFract="0.07794097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83067"
                           xFract="0.10929825"
                           y3="2.96386"
                           yFract="0.33413511"
                           z3="2.09072"
                           zFract="0.07849475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01412"
                           xFract="0.34577739"
                           y3="0.8184"
                           yFract="0.09226353"
                           z3="1.98155"
                           zFract="0.07439603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34192"
                           xFract="0.35831183"
                           y3="2.89585"
                           yFract="0.3264679"
                           z3="2.17312"
                           zFract="0.08158841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06887"
                           xFract="0.27028284"
                           y3="2.25254"
                           yFract="0.25394341"
                           z3="26.62748"
                           zFract="0.9997118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7434"
                           xFract="0.26451122"
                           y3="0.05915"
                           yFract="0.00666836"
                           z3="26.60207"
                           zFract="0.9987578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.44282"
                           xFract="0.02492759"
                           y3="2.05681"
                           yFract="0.2318775"
                           z3="0.08592"
                           zFract="0.00322581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44918"
                           xFract="0.07894789"
                           y3="2.84153"
                           yFract="0.32034406"
                           z3="14.49739"
                           zFract="0.54429529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18741"
                           xFract="0.07560865"
                           y3="0.71532"
                           yFract="0.08064265"
                           z3="14.45164"
                           zFract="0.54257763"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67814"
                           xFract="0.01586115"
                           y3="4.35729"
                           yFract="0.49122549"
                           z3="0.02304"
                           zFract="0.00086502"/>
                     <atom elementType="Cu"
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                           x3="6.15798"
                           xFract="0.31444987"
                           y3="5.08744"
                           yFract="0.57354002"
                           z3="14.79378"
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                     <atom elementType="Cu"
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                           xFract="0.32982724"
                           y3="7.38514"
                           yFract="0.83257461"
                           z3="14.76928"
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                           xFract="0.2427395"
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                           xFract="0.00316352"
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                           yFract="0.74115435"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.12241"
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                     <atom elementType="Cu"
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                           y3="7.38218"
                           yFract="0.83224091"
                           z3="2.05859"
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                     <atom elementType="Cu"
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                           y3="5.21984"
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                           z3="2.09301"
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                     <atom elementType="Cu"
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                           y3="7.31265"
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                           z3="2.19879"
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                     <atom elementType="Cu"
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                           xFract="0.25328438"
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                           yFract="0.73836074"
                           z3="26.55923"
                           zFract="0.9971494"/>
                     <atom elementType="Cu"
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                           xFract="0.26088717"
                           y3="4.44193"
                           yFract="0.5007675"
                           z3="0.10338"
                           zFract="0.00388134"/>
                     <atom elementType="Cu"
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                           xFract="0.01339849"
                           y3="6.65746"
                           yFract="0.75053853"
                           z3="26.56031"
                           zFract="0.99718995"/>
                     <atom elementType="Cu"
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                           x3="5.03037"
                           xFract="0.07898297"
                           y3="7.31166"
                           yFract="0.82429073"
                           z3="14.74212"
                           zFract="0.55348352"/>
                     <atom elementType="Cu"
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                           x3="3.63251"
                           xFract="0.06797174"
                           y3="5.08584"
                           yFract="0.57335964"
                           z3="14.45079"
                           zFract="0.54254572"/>
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                           x3="5.33105"
                           xFract="0.51584485"
                           y3="0.08231"
                           yFract="0.00927934"
                           z3="0.00282"
                           zFract="0.00010588"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.93641"
                           xFract="0.83016296"
                           y3="0.75082"
                           yFract="0.0846448"
                           z3="14.63224"
                           zFract="0.54935815"/>
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               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.32707"
                           xFract="0.02399065"
                           y3="8.80115"
                           yFract="0.99221057"
                           z3="26.60305"
                           zFract="0.9987946"/>
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                           x3="3.70957"
                           xFract="0.32147501"
                           y3="0.72204"
                           yFract="0.08140024"
                           z3="14.42704"
                           zFract="0.54165404"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.89827"
                           xFract="0.31281735"
                           y3="2.93452"
                           yFract="0.33082742"
                           z3="14.50964"
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                     <atom elementType="Cu"
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                           x3="3.85021"
                           xFract="0.25362602"
                           y3="2.16931"
                           yFract="0.24456035"
                           z3="12.32231"
                           zFract="0.46263329"/>
                     <atom elementType="Cu"
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                           x3="7.68395"
                           xFract="0.25479072"
                           y3="8.78888"
                           yFract="0.9908273"
                           z3="12.4063"
                           zFract="0.46578664"/>
                     <atom elementType="Cu"
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                           x3="11.48823"
                           xFract="0.99996335"
                           y3="2.15836"
                           yFract="0.24332588"
                           z3="12.40151"
                           zFract="0.46560681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11486"
                           xFract="0.00592754"
                           y3="8.75404"
                           yFract="0.98689956"
                           z3="12.54127"
                           zFract="0.47085401"/>
                     <atom elementType="Cu"
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                           x3="6.42986"
                           xFract="0.42146891"
                           y3="3.65978"
                           yFract="0.41259067"
                           z3="10.44688"
                           zFract="0.39222147"/>
                     <atom elementType="Cu"
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                           x3="5.20925"
                           xFract="0.43562813"
                           y3="1.29443"
                           yFract="0.14592947"
                           z3="10.44703"
                           zFract="0.3922271"/>
                     <atom elementType="Cu"
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                           x3="3.93899"
                           xFract="0.17672573"
                           y3="3.68733"
                           yFract="0.41569656"
                           z3="10.29512"
                           zFract="0.38652373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60992"
                           xFract="0.17797955"
                           y3="1.36307"
                           yFract="0.1536677"
                           z3="10.38995"
                           zFract="0.39008407"/>
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.37432"
                           xFract="0.4089998"
                           y3="3.78479"
                           yFract="0.42668386"
                           z3="4.19454"
                           zFract="0.15748134"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14274"
                           xFract="0.4248055"
                           y3="1.37123"
                           yFract="0.15458763"
                           z3="4.21427"
                           zFract="0.15822209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8399"
                           xFract="0.16364442"
                           y3="3.74777"
                           yFract="0.42251036"
                           z3="4.15871"
                           zFract="0.15613612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49297"
                           xFract="0.15426637"
                           y3="1.58119"
                           yFract="0.17825778"
                           z3="4.1143"
                           zFract="0.15446878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33425"
                           xFract="0.08777767"
                           y3="0.75377"
                           yFract="0.08497737"
                           z3="2.08419"
                           zFract="0.07824959"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8223"
                           xFract="0.10854025"
                           y3="2.96281"
                           yFract="0.33401674"
                           z3="2.09343"
                           zFract="0.0785965"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01236"
                           xFract="0.34565291"
                           y3="0.81756"
                           yFract="0.09216883"
                           z3="1.97632"
                           zFract="0.07419968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33712"
                           xFract="0.35837926"
                           y3="2.88634"
                           yFract="0.32539578"
                           z3="2.17862"
                           zFract="0.0817949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07321"
                           xFract="0.2706936"
                           y3="2.25277"
                           yFract="0.25396933"
                           z3="26.62914"
                           zFract="0.99977413"/>
                     <atom elementType="Cu"
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                           x3="2.73461"
                           xFract="0.26315079"
                           y3="0.06806"
                           yFract="0.00767284"
                           z3="26.60588"
                           zFract="0.99890085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.4385"
                           xFract="0.024534"
                           y3="2.05631"
                           yFract="0.23182113"
                           z3="0.08737"
                           zFract="0.00328025"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45175"
                           xFract="0.07917119"
                           y3="2.84202"
                           yFract="0.3203993"
                           z3="14.50333"
                           zFract="0.5445183"/>
                     <atom elementType="Cu"
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                           x3="1.19008"
                           xFract="0.07577633"
                           y3="0.71697"
                           yFract="0.08082867"
                           z3="14.45954"
                           zFract="0.54287423"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67541"
                           xFract="0.01538661"
                           y3="4.36098"
                           yFract="0.49164149"
                           z3="0.01823"
                           zFract="0.00068443"/>
                     <atom elementType="Cu"
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                           xFract="0.31529046"
                           y3="5.08001"
                           yFract="0.57270239"
                           z3="14.79496"
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                           xFract="0.33022217"
                           y3="7.38404"
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                           z3="14.7664"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.19663"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="6.67046"
                           yFract="0.75200411"
                           z3="26.55649"
                           zFract="0.99704653"/>
                     <atom elementType="Cu"
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                           xFract="0.07907419"
                           y3="7.30682"
                           yFract="0.82374508"
                           z3="14.75344"
                           zFract="0.55390852"/>
                     <atom elementType="Cu"
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                           xFract="0.51546293"
                           y3="0.10095"
                           yFract="0.01138075"
                           z3="0.00518"
                           zFract="0.00019448"/>
                     <atom elementType="Cu"
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                           x3="8.93121"
                           xFract="0.8301282"
                           y3="0.74243"
                           yFract="0.08369894"
                           z3="14.63255"
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               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.32313"
                           xFract="0.02318547"
                           y3="8.80861"
                           yFract="0.99305159"
                           z3="26.59884"
                           zFract="0.99863653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.71322"
                           xFract="0.32210138"
                           y3="0.71725"
                           yFract="0.08086023"
                           z3="14.42319"
                           zFract="0.5415095"/>
                     <atom elementType="Cu"
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                           x3="4.9023"
                           xFract="0.31325252"
                           y3="2.93378"
                           yFract="0.330744"
                           z3="14.51291"
                           zFract="0.54487798"/>
                     <atom elementType="Cu"
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                           x3="3.85218"
                           xFract="0.25328736"
                           y3="2.17873"
                           yFract="0.24562233"
                           z3="12.31421"
                           zFract="0.46232918"/>
                     <atom elementType="Cu"
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                           x3="7.6832"
                           xFract="0.25444073"
                           y3="8.79379"
                           yFract="0.99138083"
                           z3="12.40762"
                           zFract="0.4658362"/>
                     <atom elementType="Cu"
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                           x3="1.24705"
                           xFract="0.00024881"
                           y3="2.15554"
                           yFract="0.24300797"
                           z3="12.39583"
                           zFract="0.46539355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11475"
                           xFract="0.00567554"
                           y3="8.75832"
                           yFract="0.98738207"
                           z3="12.53772"
                           zFract="0.47072072"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42936"
                           xFract="0.42115065"
                           y3="3.66456"
                           yFract="0.41312955"
                           z3="10.4367"
                           zFract="0.39183926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.20248"
                           xFract="0.43447901"
                           y3="1.30309"
                           yFract="0.14690577"
                           z3="10.45393"
                           zFract="0.39248615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94481"
                           xFract="0.176657"
                           y3="3.69863"
                           yFract="0.41697049"
                           z3="10.29212"
                           zFract="0.3864111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61764"
                           xFract="0.17836068"
                           y3="1.36968"
                           yFract="0.15441289"
                           z3="10.39857"
                           zFract="0.3904077"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37304"
                           xFract="0.4094774"
                           y3="3.7741"
                           yFract="0.42547871"
                           z3="4.19256"
                           zFract="0.157407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1410"
                           xFract="0.42496706"
                           y3="1.36535"
                           yFract="0.15392474"
                           z3="4.2142"
                           zFract="0.15821946"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83598"
                           xFract="0.16365515"
                           y3="3.74079"
                           yFract="0.42172346"
                           z3="4.15686"
                           zFract="0.15606667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49878"
                           xFract="0.15489111"
                           y3="1.58017"
                           yFract="0.17814279"
                           z3="4.12349"
                           zFract="0.15481381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33332"
                           xFract="0.08786331"
                           y3="0.75064"
                           yFract="0.0846245"
                           z3="2.09285"
                           zFract="0.07857472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81258"
                           xFract="0.10766285"
                           y3="2.96154"
                           yFract="0.33387356"
                           z3="2.09581"
                           zFract="0.07868585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01009"
                           xFract="0.34553331"
                           y3="0.81575"
                           yFract="0.09196477"
                           z3="1.97192"
                           zFract="0.07403448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33191"
                           xFract="0.35839538"
                           y3="2.87703"
                           yFract="0.3243462"
                           z3="2.18385"
                           zFract="0.08199126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0775"
                           xFract="0.27109554"
                           y3="2.25307"
                           yFract="0.25400316"
                           z3="26.63069"
                           zFract="0.99983232"/>
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                           id="a29"
                           x3="2.72599"
                           xFract="0.26186332"
                           y3="0.07597"
                           yFract="0.00856459"
                           z3="26.60999"
                           zFract="0.99905515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.4341"
                           xFract="0.0240441"
                           y3="2.05738"
                           yFract="0.23194176"
                           z3="0.08863"
                           zFract="0.00332756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45437"
                           xFract="0.0793678"
                           y3="2.84307"
                           yFract="0.32051767"
                           z3="14.50909"
                           zFract="0.54473456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19297"
                           xFract="0.07598802"
                           y3="0.71822"
                           yFract="0.08096959"
                           z3="14.46805"
                           zFract="0.54319374"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67243"
                           xFract="0.01488034"
                           y3="4.3648"
                           yFract="0.49207214"
                           z3="0.01315"
                           zFract="0.00049371"/>
                     <atom elementType="Cu"
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                           x3="6.1673"
                           xFract="0.31619518"
                           y3="5.07262"
                           yFract="0.57186927"
                           z3="14.79549"
                           zFract="0.55548726"/>
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                           xFract="0.3305791"
                           y3="7.3828"
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                           z3="14.76301"
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                           y3="6.62627"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.83228036"
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                     <atom elementType="Cu"
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                           yFract="0.82523208"
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                     <atom elementType="Cu"
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                           yFract="0.74023329"
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                           zFract="0.99695717"/>
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                           xFract="0.25853955"
                           y3="4.45926"
                           yFract="0.50272123"
                           z3="0.1110"
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                     <atom elementType="Cu"
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                           xFract="0.01007389"
                           y3="6.68315"
                           yFract="0.75343473"
                           z3="26.55277"
                           zFract="0.99690686"/>
                     <atom elementType="Cu"
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                           x3="5.02647"
                           xFract="0.07913601"
                           y3="7.30219"
                           yFract="0.82322312"
                           z3="14.76442"
                           zFract="0.55432076"/>
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                           xFract="0.0676016"
                           y3="5.08049"
                           yFract="0.5727565"
                           z3="14.46182"
                           zFract="0.54295984"/>
                     <atom elementType="Cu"
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                           xFract="0.5151143"
                           y3="0.11893"
                           yFract="0.01340775"
                           z3="0.00718"
                           zFract="0.00026957"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.92578"
                           xFract="0.83008676"
                           y3="0.73376"
                           yFract="0.08272151"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.31895"
                           xFract="0.02234333"
                           y3="8.81631"
                           yFract="0.99391966"
                           z3="26.59465"
                           zFract="0.99847922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.71687"
                           xFract="0.32272774"
                           y3="0.71246"
                           yFract="0.08032022"
                           z3="14.42013"
                           zFract="0.54139461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.90697"
                           xFract="0.31375469"
                           y3="2.93296"
                           yFract="0.33065155"
                           z3="14.5164"
                           zFract="0.54500901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85347"
                           xFract="0.25283723"
                           y3="2.18895"
                           yFract="0.24677449"
                           z3="12.30669"
                           zFract="0.46204685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68193"
                           xFract="0.25402475"
                           y3="8.79897"
                           yFract="0.99196481"
                           z3="12.40953"
                           zFract="0.46590791"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24845"
                           xFract="0.00054332"
                           y3="2.15274"
                           yFract="0.24269231"
                           z3="12.39022"
                           zFract="0.46518293"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1140"
                           xFract="0.00533119"
                           y3="8.76313"
                           yFract="0.98792433"
                           z3="12.53397"
                           zFract="0.47057993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42902"
                           xFract="0.42085478"
                           y3="3.66922"
                           yFract="0.41365491"
                           z3="10.42666"
                           zFract="0.39146232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19505"
                           xFract="0.43320682"
                           y3="1.31279"
                           yFract="0.14799931"
                           z3="10.46036"
                           zFract="0.39272756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94973"
                           xFract="0.17651786"
                           y3="3.70962"
                           yFract="0.41820946"
                           z3="10.29018"
                           zFract="0.38633826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.6251"
                           xFract="0.17868316"
                           y3="1.37688"
                           yFract="0.15522459"
                           z3="10.40698"
                           zFract="0.39072345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37206"
                           xFract="0.40999614"
                           y3="3.7632"
                           yFract="0.42424988"
                           z3="4.19091"
                           zFract="0.15734505"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13918"
                           xFract="0.42507572"
                           y3="1.36027"
                           yFract="0.15335204"
                           z3="4.21372"
                           zFract="0.15820144"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83271"
                           xFract="0.16373949"
                           y3="3.73363"
                           yFract="0.42091626"
                           z3="4.15546"
                           zFract="0.1560141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50544"
                           xFract="0.15563322"
                           y3="1.57854"
                           yFract="0.17795903"
                           z3="4.13315"
                           zFract="0.15517649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33239"
                           xFract="0.08796134"
                           y3="0.74729"
                           yFract="0.08424684"
                           z3="2.10191"
                           zFract="0.07891487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80155"
                           xFract="0.10666882"
                           y3="2.96007"
                           yFract="0.33370784"
                           z3="2.09781"
                           zFract="0.07876094"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00729"
                           xFract="0.34541777"
                           y3="0.81295"
                           yFract="0.09164911"
                           z3="1.9684"
                           zFract="0.07390233"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32625"
                           xFract="0.35835404"
                           y3="2.86796"
                           yFract="0.32332368"
                           z3="2.18876"
                           zFract="0.0821756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08167"
                           xFract="0.27147786"
                           y3="2.25351"
                           yFract="0.25405276"
                           z3="26.63212"
                           zFract="0.99988601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71761"
                           xFract="0.26065791"
                           y3="0.08284"
                           yFract="0.00933909"
                           z3="26.61439"
                           zFract="0.99922035"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.4296"
                           xFract="0.02345256"
                           y3="2.06008"
                           yFract="0.23224614"
                           z3="0.08973"
                           zFract="0.00336886"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45711"
                           xFract="0.07954738"
                           y3="2.84463"
                           yFract="0.32069354"
                           z3="14.51465"
                           zFract="0.5449433"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19604"
                           xFract="0.07624323"
                           y3="0.71901"
                           yFract="0.08105865"
                           z3="14.47713"
                           zFract="0.54353464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66923"
                           xFract="0.01434639"
                           y3="4.36873"
                           yFract="0.49251519"
                           z3="0.00782"
                           zFract="0.0002936"/>
                     <atom elementType="Cu"
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                           x3="6.17298"
                           xFract="0.31716179"
                           y3="5.06531"
                           yFract="0.57104516"
                           z3="14.79536"
                           zFract="0.55548238"/>
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                           xFract="0.3308947"
                           y3="7.38141"
                           yFract="0.8321541"
                           z3="14.75913"
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                     <atom elementType="Cu"
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                           y3="6.61644"
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                           z3="12.65762"
                           zFract="0.47522229"/>
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                           z3="12.49103"
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                     <atom elementType="Cu"
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                           xFract="0.00309853"
                           y3="6.57759"
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                           z3="12.48907"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.13431"
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                           z3="2.03882"
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                     <atom elementType="Cu"
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                           y3="7.38302"
                           yFract="0.8323356"
                           z3="2.04542"
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                     <atom elementType="Cu"
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                           y3="5.20087"
                           yFract="0.58632772"
                           z3="2.1059"
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                     <atom elementType="Cu"
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                           y3="7.32524"
                           yFract="0.82582169"
                           z3="2.18755"
                           zFract="0.08213017"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.25138535"
                           y3="6.57537"
                           yFract="0.74128399"
                           z3="26.5519"
                           zFract="0.9968742"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.21536"
                           xFract="0.25738911"
                           y3="4.46706"
                           yFract="0.50360057"
                           z3="0.1141"
                           zFract="0.00428381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="3.95138"
                           xFract="0.00837073"
                           y3="6.69549"
                           yFract="0.7548259"
                           z3="26.54914"
                           zFract="0.99677058"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.02426"
                           xFract="0.07916995"
                           y3="7.29776"
                           yFract="0.82272369"
                           z3="14.77501"
                           zFract="0.55471836"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.62289"
                           xFract="0.06744231"
                           y3="5.07857"
                           yFract="0.57254005"
                           z3="14.4684"
                           zFract="0.54320688"/>
                     <atom elementType="Cu"
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                           x3="5.35145"
                           xFract="0.51480169"
                           y3="0.13615"
                           yFract="0.01534907"
                           z3="0.00876"
                           zFract="0.00032889"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.92016"
                           xFract="0.83004144"
                           y3="0.72483"
                           yFract="0.08171477"
                           z3="14.63266"
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               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.31454"
                           xFract="0.02146521"
                           y3="8.82425"
                           yFract="0.99481478"
                           z3="26.59051"
                           zFract="0.99832379"/>
                     <atom elementType="Cu"
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                           x3="3.72051"
                           xFract="0.32335087"
                           y3="0.70771"
                           yFract="0.07978473"
                           z3="14.41791"
                           zFract="0.54131126"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.91225"
                           xFract="0.31432205"
                           y3="2.93204"
                           yFract="0.33054784"
                           z3="14.52012"
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                     <atom elementType="Cu"
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                           x3="3.85403"
                           xFract="0.25227072"
                           y3="2.19997"
                           yFract="0.24801685"
                           z3="12.29993"
                           zFract="0.46179305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.68012"
                           xFract="0.25354308"
                           y3="8.80438"
                           yFract="0.99257471"
                           z3="12.41207"
                           zFract="0.46600328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24997"
                           xFract="0.00084505"
                           y3="2.15002"
                           yFract="0.24238566"
                           z3="12.38474"
                           zFract="0.46497719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11267"
                           xFract="0.00490202"
                           y3="8.76844"
                           yFract="0.98852296"
                           z3="12.53005"
                           zFract="0.47043276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42887"
                           xFract="0.42058591"
                           y3="3.67373"
                           yFract="0.41416335"
                           z3="10.41685"
                           zFract="0.39109401"/>
                     <atom elementType="Cu"
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                           x3="5.18713"
                           xFract="0.43183325"
                           y3="1.32344"
                           yFract="0.14919995"
                           z3="10.46622"
                           zFract="0.39294757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95372"
                           xFract="0.17630766"
                           y3="3.72026"
                           yFract="0.41940898"
                           z3="10.28932"
                           zFract="0.38630598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63221"
                           xFract="0.17893822"
                           y3="1.38467"
                           yFract="0.15610281"
                           z3="10.41506"
                           zFract="0.3910268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37132"
                           xFract="0.41054732"
                           y3="3.75214"
                           yFract="0.42300301"
                           z3="4.18965"
                           zFract="0.15729775"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13729"
                           xFract="0.42513189"
                           y3="1.3560"
                           yFract="0.15287065"
                           z3="4.21283"
                           zFract="0.15816802"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83015"
                           xFract="0.16390104"
                           y3="3.72633"
                           yFract="0.42009329"
                           z3="4.15452"
                           zFract="0.15597881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51291"
                           xFract="0.15649106"
                           y3="1.57626"
                           yFract="0.17770199"
                           z3="4.14322"
                           zFract="0.15555456"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33146"
                           xFract="0.08806896"
                           y3="0.74377"
                           yFract="0.08385"
                           z3="2.11133"
                           zFract="0.07926854"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78921"
                           xFract="0.1055576"
                           y3="2.95841"
                           yFract="0.3335207"
                           z3="2.09941"
                           zFract="0.07882101"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00394"
                           xFract="0.3453049"
                           y3="0.80915"
                           yFract="0.09122071"
                           z3="1.96582"
                           zFract="0.07380546"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32012"
                           xFract="0.35825159"
                           y3="2.85916"
                           yFract="0.3223316"
                           z3="2.1933"
                           zFract="0.08234605"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08567"
                           xFract="0.27183063"
                           y3="2.25418"
                           yFract="0.25412829"
                           z3="26.63343"
                           zFract="0.99993519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70951"
                           xFract="0.25954184"
                           y3="0.08861"
                           yFract="0.00998958"
                           z3="26.61905"
                           zFract="0.99939531"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42498"
                           xFract="0.0227546"
                           y3="2.06446"
                           yFract="0.23273993"
                           z3="0.09073"
                           zFract="0.0034064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46002"
                           xFract="0.07971875"
                           y3="2.84663"
                           yFract="0.32091901"
                           z3="14.51996"
                           zFract="0.54514267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19928"
                           xFract="0.0765449"
                           y3="0.71927"
                           yFract="0.08108796"
                           z3="14.48671"
                           zFract="0.54389431"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66585"
                           xFract="0.01379148"
                           y3="4.37272"
                           yFract="0.49296501"
                           z3="0.00226"
                           zFract="0.00008485"/>
                     <atom elementType="Cu"
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                           x3="6.1793"
                           xFract="0.31818412"
                           y3="5.05812"
                           yFract="0.57023459"
                           z3="14.79458"
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                           xFract="0.33116799"
                           y3="7.37987"
                           yFract="0.83198048"
                           z3="14.75478"
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                     <atom elementType="Cu"
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                           xFract="0.24577439"
                           y3="6.60627"
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                           zFract="0.4755692"/>
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                           xFract="0.00297142"
                           y3="6.58033"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.19389"
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                     <atom elementType="Cu"
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                           xFract="0.25092783"
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                           yFract="0.74240798"
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                     <atom elementType="Cu"
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                           y3="4.47427"
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                           z3="0.11668"
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                     <atom elementType="Cu"
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                           x3="3.94072"
                           xFract="0.00665637"
                           y3="6.70744"
                           yFract="0.7561731"
                           z3="26.5456"
                           zFract="0.99663767"/>
                     <atom elementType="Cu"
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                           x3="5.02191"
                           xFract="0.07917895"
                           y3="7.29353"
                           yFract="0.82224682"
                           z3="14.78517"
                           zFract="0.55509981"/>
                     <atom elementType="Cu"
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                           xFract="0.06731286"
                           y3="5.07716"
                           yFract="0.57238109"
                           z3="14.47571"
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                     <atom elementType="Cu"
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                           xFract="0.51452557"
                           y3="0.15248"
                           yFract="0.01719006"
                           z3="0.00989"
                           zFract="0.00037131"/>
                     <atom elementType="Cu"
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                           x3="8.91437"
                           xFract="0.82999191"
                           y3="0.71568"
                           yFract="0.08068324"
                           z3="14.63242"
                           zFract="0.5493649"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.30988"
                           xFract="0.02055028"
                           y3="8.83241"
                           yFract="0.99573471"
                           z3="26.58643"
                           zFract="0.99817061"/>
                     <atom elementType="Cu"
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                           x3="3.72414"
                           xFract="0.32396852"
                           y3="0.70304"
                           yFract="0.07925825"
                           z3="14.41657"
                           zFract="0.54126095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.91811"
                           xFract="0.31495505"
                           y3="2.93096"
                           yFract="0.33042608"
                           z3="14.52408"
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                     <atom elementType="Cu"
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                           x3="3.85385"
                           xFract="0.251588"
                           y3="2.21177"
                           yFract="0.24934714"
                           z3="12.29409"
                           zFract="0.46157379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67775"
                           xFract="0.25299716"
                           y3="8.80996"
                           yFract="0.99320378"
                           z3="12.41528"
                           zFract="0.46612379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2516"
                           xFract="0.00114962"
                           y3="2.14744"
                           yFract="0.2420948"
                           z3="12.37942"
                           zFract="0.46477745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1108"
                           xFract="0.00439533"
                           y3="8.77419"
                           yFract="0.9891712"
                           z3="12.52603"
                           zFract="0.47028183"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42894"
                           xFract="0.42034924"
                           y3="3.67805"
                           yFract="0.41465037"
                           z3="10.40738"
                           zFract="0.39073846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.17886"
                           xFract="0.43037647"
                           y3="1.33496"
                           yFract="0.15049868"
                           z3="10.4714"
                           zFract="0.39314205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.9567"
                           xFract="0.17602139"
                           y3="3.7305"
                           yFract="0.4205634"
                           z3="10.28957"
                           zFract="0.38631536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.6389"
                           xFract="0.17911846"
                           y3="1.39306"
                           yFract="0.15704867"
                           z3="10.42266"
                           zFract="0.39131214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3708"
                           xFract="0.41112562"
                           y3="3.74098"
                           yFract="0.42174488"
                           z3="4.18883"
                           zFract="0.15726696"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13533"
                           xFract="0.42513387"
                           y3="1.35257"
                           yFract="0.15248397"
                           z3="4.21155"
                           zFract="0.15811997"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82831"
                           xFract="0.16413795"
                           y3="3.71894"
                           yFract="0.41926016"
                           z3="4.15403"
                           zFract="0.15596041"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52115"
                           xFract="0.15746297"
                           y3="1.57329"
                           yFract="0.17736716"
                           z3="4.15367"
                           zFract="0.1559469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33053"
                           xFract="0.08818222"
                           y3="0.74015"
                           yFract="0.0834419"
                           z3="2.12107"
                           zFract="0.07963422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77561"
                           xFract="0.10433295"
                           y3="2.95658"
                           yFract="0.33331439"
                           z3="2.10058"
                           zFract="0.07886494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00005"
                           xFract="0.34519568"
                           y3="0.80435"
                           yFract="0.09067958"
                           z3="1.96421"
                           zFract="0.07374502"/>
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                           id="a27"
                           x3="5.31349"
                           xFract="0.35808229"
                           y3="2.85068"
                           yFract="0.3213756"
                           z3="2.19744"
                           zFract="0.08250149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08944"
                           xFract="0.27214571"
                           y3="2.25512"
                           yFract="0.25423427"
                           z3="26.63464"
                           zFract="0.99998062"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7017"
                           xFract="0.25851665"
                           y3="0.09327"
                           yFract="0.01051493"
                           z3="26.62396"
                           zFract="0.99957965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.42021"
                           xFract="0.02194618"
                           y3="2.07054"
                           yFract="0.23342537"
                           z3="0.09165"
                           zFract="0.00344094"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46315"
                           xFract="0.07989075"
                           y3="2.8490"
                           yFract="0.3211862"
                           z3="14.5250"
                           zFract="0.54533189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20265"
                           xFract="0.07689027"
                           y3="0.71898"
                           yFract="0.08105527"
                           z3="14.49675"
                           zFract="0.54427126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66232"
                           xFract="0.0132208"
                           y3="4.37673"
                           yFract="0.49341709"
                           z3="26.63164"
                           zFract="0.99986799"/>
                     <atom elementType="Cu"
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                           x3="6.18625"
                           xFract="0.31925893"
                           y3="5.05109"
                           yFract="0.56944205"
                           z3="14.79318"
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                           xFract="0.33139644"
                           y3="7.37819"
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                           z3="14.7500"
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                     <atom elementType="Cu"
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                           xFract="0.24667879"
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                           xFract="0.0027982"
                           y3="6.58394"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.03688"
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                     <atom elementType="Cu"
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                           z3="2.11701"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.4809"
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                           z3="0.11871"
                           zFract="0.00445689"/>
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                           xFract="0.00494435"
                           y3="6.71895"
                           yFract="0.7574707"
                           z3="26.54213"
                           zFract="0.99650739"/>
                     <atom elementType="Cu"
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                           x3="5.01945"
                           xFract="0.07916538"
                           y3="7.28951"
                           yFract="0.82179362"
                           z3="14.79488"
                           zFract="0.55546436"/>
                     <atom elementType="Cu"
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                           xFract="0.06722172"
                           y3="5.0763"
                           yFract="0.57228414"
                           z3="14.48372"
                           zFract="0.54378206"/>
                     <atom elementType="Cu"
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                           xFract="0.51428881"
                           y3="0.1678"
                           yFract="0.01891718"
                           z3="0.01051"
                           zFract="0.00039459"/>
                     <atom elementType="Cu"
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                           x3="8.90846"
                           xFract="0.82994138"
                           y3="0.70634"
                           yFract="0.07963028"
                           z3="14.6320"
                           zFract="0.54934914"/>
                     <atom elementType="Cu"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.30499"
                           xFract="0.01960049"
                           y3="8.84079"
                           yFract="0.99667945"
                           z3="26.58244"
                           zFract="0.99802081"/>
                     <atom elementType="Cu"
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                           x3="3.72775"
                           xFract="0.32457688"
                           y3="0.6985"
                           yFract="0.07874642"
                           z3="14.41615"
                           zFract="0.54124518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.92451"
                           xFract="0.31565036"
                           y3="2.92971"
                           yFract="0.33028516"
                           z3="14.52829"
                           zFract="0.54545541"/>
                     <atom elementType="Cu"
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                           x3="3.85291"
                           xFract="0.25078824"
                           y3="2.22433"
                           yFract="0.25076311"
                           z3="12.28931"
                           zFract="0.46139433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.67481"
                           xFract="0.25238769"
                           y3="8.81568"
                           yFract="0.99384863"
                           z3="12.41917"
                           zFract="0.46626984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25335"
                           xFract="0.00145576"
                           y3="2.14504"
                           yFract="0.24182424"
                           z3="12.37431"
                           zFract="0.4645856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10844"
                           xFract="0.00381825"
                           y3="8.78034"
                           yFract="0.98986453"
                           z3="12.52196"
                           zFract="0.47012903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42923"
                           xFract="0.42014644"
                           y3="3.68215"
                           yFract="0.41511259"
                           z3="10.39835"
                           zFract="0.39039944"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.17039"
                           xFract="0.4288545"
                           y3="1.34729"
                           yFract="0.15188872"
                           z3="10.4758"
                           zFract="0.39330725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95865"
                           xFract="0.17565768"
                           y3="3.74033"
                           yFract="0.4216716"
                           z3="10.29094"
                           zFract="0.3863668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64508"
                           xFract="0.17921451"
                           y3="1.40206"
                           yFract="0.15806329"
                           z3="10.42965"
                           zFract="0.39157458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37045"
                           xFract="0.41172221"
                           y3="3.72979"
                           yFract="0.42048335"
                           z3="4.18849"
                           zFract="0.15725419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13332"
                           xFract="0.42508475"
                           y3="1.34996"
                           yFract="0.15218972"
                           z3="4.20989"
                           zFract="0.15805764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82723"
                           xFract="0.16445076"
                           y3="3.71152"
                           yFract="0.41842366"
                           z3="4.15399"
                           zFract="0.15595891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53013"
                           xFract="0.1585494"
                           y3="1.56957"
                           yFract="0.17694778"
                           z3="4.16442"
                           zFract="0.1563505"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32959"
                           xFract="0.08829844"
                           y3="0.73646"
                           yFract="0.0830259"
                           z3="2.13106"
                           zFract="0.08000929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7608"
                           xFract="0.10299806"
                           y3="2.95461"
                           yFract="0.3330923"
                           z3="2.10129"
                           zFract="0.0788916"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99558"
                           xFract="0.34508619"
                           y3="0.79855"
                           yFract="0.09002571"
                           z3="1.9636"
                           zFract="0.07372211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30634"
                           xFract="0.3578408"
                           y3="2.84258"
                           yFract="0.32046243"
                           z3="2.20112"
                           zFract="0.08263965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0929"
                           xFract="0.27241081"
                           y3="2.25641"
                           yFract="0.2543797"
                           z3="0.00059"
                           zFract="0.00002215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69423"
                           xFract="0.25758949"
                           y3="0.09678"
                           yFract="0.01091064"
                           z3="26.6291"
                           zFract="0.99977263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.41529"
                           xFract="0.02102671"
                           y3="2.07833"
                           yFract="0.23430359"
                           z3="0.09253"
                           zFract="0.00347398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46657"
                           xFract="0.08007415"
                           y3="2.85167"
                           yFract="0.32148721"
                           z3="14.52973"
                           zFract="0.54550947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20613"
                           xFract="0.07728133"
                           y3="0.71807"
                           yFract="0.08095268"
                           z3="14.50718"
                           zFract="0.54466285"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65868"
                           xFract="0.01263882"
                           y3="4.38075"
                           yFract="0.49387029"
                           z3="26.62567"
                           zFract="0.99964385"/>
                     <atom elementType="Cu"
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                           x3="6.1938"
                           xFract="0.32038105"
                           y3="5.04426"
                           yFract="0.56867206"
                           z3="14.79116"
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                           xFract="0.33157909"
                           y3="7.37637"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.16233"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.50584628"
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                     <atom elementType="Cu"
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                           x3="3.91883"
                           xFract="0.00324809"
                           y3="6.72999"
                           yFract="0.75871531"
                           z3="26.53874"
                           zFract="0.99638012"/>
                     <atom elementType="Cu"
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                           x3="5.01691"
                           xFract="0.07913272"
                           y3="7.28569"
                           yFract="0.82136296"
                           z3="14.80409"
                           zFract="0.55581015"/>
                     <atom elementType="Cu"
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                           xFract="0.06717907"
                           y3="5.0760"
                           yFract="0.57225032"
                           z3="14.49243"
                           zFract="0.54410907"/>
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                           x3="5.37065"
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                           y3="0.18202"
                           yFract="0.02052029"
                           z3="0.01061"
                           zFract="0.00039835"/>
                     <atom elementType="Cu"
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                           x3="8.90246"
                           xFract="0.82989052"
                           y3="0.69685"
                           yFract="0.07856041"
                           z3="14.63136"
                           zFract="0.54932511"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29989"
                           xFract="0.01861836"
                           y3="8.84938"
                           yFract="0.99764785"
                           z3="26.57856"
                           zFract="0.99787513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.73137"
                           xFract="0.32517721"
                           y3="0.69412"
                           yFract="0.07825264"
                           z3="14.41669"
                           zFract="0.54126546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.93141"
                           xFract="0.31640576"
                           y3="2.92826"
                           yFract="0.33012169"
                           z3="14.53276"
                           zFract="0.54562323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.8512"
                           xFract="0.24987385"
                           y3="2.23759"
                           yFract="0.252258"
                           z3="12.28577"
                           zFract="0.46126142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6713"
                           xFract="0.2517175"
                           y3="8.82149"
                           yFract="0.99450363"
                           z3="12.42377"
                           zFract="0.46644254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25521"
                           xFract="0.00175742"
                           y3="2.14291"
                           yFract="0.24158411"
                           z3="12.36947"
                           zFract="0.46440389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10565"
                           xFract="0.00317946"
                           y3="8.78684"
                           yFract="0.99059731"
                           z3="12.51789"
                           zFract="0.46997622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42976"
                           xFract="0.41998004"
                           y3="3.68602"
                           yFract="0.41554888"
                           z3="10.38986"
                           zFract="0.39008069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.16187"
                           xFract="0.42728763"
                           y3="1.36033"
                           yFract="0.1533588"
                           z3="10.47936"
                           zFract="0.39344091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95955"
                           xFract="0.17521625"
                           y3="3.74972"
                           yFract="0.42273019"
                           z3="10.29341"
                           zFract="0.38645953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65066"
                           xFract="0.17921929"
                           y3="1.41164"
                           yFract="0.15914331"
                           z3="10.4359"
                           zFract="0.39180923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37023"
                           xFract="0.41233149"
                           y3="3.7186"
                           yFract="0.41922183"
                           z3="4.18867"
                           zFract="0.15726095"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13128"
                           xFract="0.42498423"
                           y3="1.34821"
                           yFract="0.15199243"
                           z3="4.20788"
                           zFract="0.15798218"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82692"
                           xFract="0.16483931"
                           y3="3.70409"
                           yFract="0.41758603"
                           z3="4.15438"
                           zFract="0.15597356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53978"
                           xFract="0.15974352"
                           y3="1.5651"
                           yFract="0.17644385"
                           z3="4.17541"
                           zFract="0.15676311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32865"
                           xFract="0.08841523"
                           y3="0.73276"
                           yFract="0.08260877"
                           z3="2.14123"
                           zFract="0.08039112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74486"
                           xFract="0.10156073"
                           y3="2.9525"
                           yFract="0.33285442"
                           z3="2.10154"
                           zFract="0.07890098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99056"
                           xFract="0.34497769"
                           y3="0.79178"
                           yFract="0.08926248"
                           z3="1.96401"
                           zFract="0.07373751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29863"
                           xFract="0.35752265"
                           y3="2.83487"
                           yFract="0.31959323"
                           z3="2.20429"
                           zFract="0.08275867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09599"
                           xFract="0.27261892"
                           y3="2.25807"
                           yFract="0.25456684"
                           z3="0.00162"
                           zFract="0.00006082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68711"
                           xFract="0.25676019"
                           y3="0.09916"
                           yFract="0.01117895"
                           z3="26.63443"
                           zFract="0.99997274"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.41022"
                           xFract="0.01999735"
                           y3="2.08781"
                           yFract="0.23537233"
                           z3="0.09342"
                           zFract="0.00350739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47032"
                           xFract="0.08027737"
                           y3="2.85456"
                           yFract="0.32181301"
                           z3="14.53414"
                           zFract="0.54567504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2097"
                           xFract="0.07771724"
                           y3="0.71652"
                           yFract="0.08077793"
                           z3="14.51795"
                           zFract="0.5450672"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65498"
                           xFract="0.01205154"
                           y3="4.38476"
                           yFract="0.49432236"
                           z3="26.61953"
                           zFract="0.99941333"/>
                     <atom elementType="Cu"
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                           x3="6.20192"
                           xFract="0.32154473"
                           y3="5.03768"
                           yFract="0.56793025"
                           z3="14.78856"
                           zFract="0.55522708"/>
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                           xFract="0.33171511"
                           y3="7.37439"
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                           z3="14.7392"
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                           xFract="0.24857999"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.15109"
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                     <atom elementType="Cu"
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                           z3="26.54598"
                           zFract="0.99665194"/>
                     <atom elementType="Cu"
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                           y3="4.49254"
                           yFract="0.5064731"
                           z3="0.1210"
                           zFract="0.00454287"/>
                     <atom elementType="Cu"
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                           xFract="0.00158155"
                           y3="6.74052"
                           yFract="0.75990242"
                           z3="26.53542"
                           zFract="0.99625547"/>
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                           x3="5.01431"
                           xFract="0.07908292"
                           y3="7.28207"
                           yFract="0.82095486"
                           z3="14.81276"
                           zFract="0.55613565"/>
                     <atom elementType="Cu"
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                           x3="3.61902"
                           xFract="0.06719468"
                           y3="5.07626"
                           yFract="0.57227963"
                           z3="14.50182"
                           zFract="0.54446161"/>
                     <atom elementType="Cu"
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                           xFract="0.51393402"
                           y3="0.1950"
                           yFract="0.02198361"
                           z3="0.01014"
                           zFract="0.0003807"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.8964"
                           xFract="0.82984057"
                           y3="0.68724"
                           yFract="0.07747701"
                           z3="14.63053"
                           zFract="0.54929395"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.29458"
                           xFract="0.01760389"
                           y3="8.85818"
                           yFract="0.99863993"
                           z3="26.57482"
                           zFract="0.99773472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.73498"
                           xFract="0.32576584"
                           y3="0.68993"
                           yFract="0.07778027"
                           z3="14.41822"
                           zFract="0.5413229"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.93877"
                           xFract="0.3172196"
                           y3="2.92657"
                           yFract="0.32993117"
                           z3="14.53751"
                           zFract="0.54580157"/>
                     <atom elementType="Cu"
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                           x3="3.84873"
                           xFract="0.2488503"
                           y3="2.25147"
                           yFract="0.25382278"
                           z3="12.28362"
                           zFract="0.4611807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.66722"
                           xFract="0.25098997"
                           y3="8.82733"
                           yFract="0.99516201"
                           z3="12.42907"
                           zFract="0.46664153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25717"
                           xFract="0.00205081"
                           y3="2.1411"
                           yFract="0.24138005"
                           z3="12.36496"
                           zFract="0.46423456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10247"
                           xFract="0.00248625"
                           y3="8.79363"
                           yFract="0.99136279"
                           z3="12.51387"
                           zFract="0.46982529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43053"
                           xFract="0.41985173"
                           y3="3.68963"
                           yFract="0.41595586"
                           z3="10.38199"
                           zFract="0.38978521"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.15346"
                           xFract="0.42569598"
                           y3="1.3740"
                           yFract="0.15489991"
                           z3="10.4820"
                           zFract="0.39354002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95939"
                           xFract="0.17469782"
                           y3="3.75864"
                           yFract="0.4237358"
                           z3="10.29697"
                           zFract="0.38659319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65555"
                           xFract="0.17912345"
                           y3="1.42181"
                           yFract="0.16028984"
                           z3="10.44129"
                           zFract="0.39201159"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3701"
                           xFract="0.41294562"
                           y3="3.70748"
                           yFract="0.4179682"
                           z3="4.18941"
                           zFract="0.15728873"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12923"
                           xFract="0.42483594"
                           y3="1.34729"
                           yFract="0.15188872"
                           z3="4.20553"
                           zFract="0.15789395"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82737"
                           xFract="0.16529868"
                           y3="3.69672"
                           yFract="0.41675516"
                           z3="4.15516"
                           zFract="0.15600284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55003"
                           xFract="0.16104019"
                           y3="1.55985"
                           yFract="0.17585198"
                           z3="4.18655"
                           zFract="0.15718136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32771"
                           xFract="0.0885292"
                           y3="0.72911"
                           yFract="0.08219729"
                           z3="2.15152"
                           zFract="0.08077745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7279"
                           xFract="0.10002889"
                           y3="2.9503"
                           yFract="0.3326064"
                           z3="2.10134"
                           zFract="0.07889347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98498"
                           xFract="0.34486637"
                           y3="0.78409"
                           yFract="0.08839554"
                           z3="1.96544"
                           zFract="0.07379119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29035"
                           xFract="0.35712292"
                           y3="2.82762"
                           yFract="0.31877589"
                           z3="2.20692"
                           zFract="0.08285741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09863"
                           xFract="0.27275943"
                           y3="2.26015"
                           yFract="0.25480133"
                           z3="0.00259"
                           zFract="0.00009724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68033"
                           xFract="0.25602552"
                           y3="0.10045"
                           yFract="0.01132438"
                           z3="0.00479"
                           zFract="0.00017984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.40501"
                           xFract="0.01886187"
                           y3="2.09893"
                           yFract="0.23662596"
                           z3="0.09433"
                           zFract="0.00354156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47445"
                           xFract="0.08050923"
                           y3="2.8576"
                           yFract="0.32215573"
                           z3="14.5382"
                           zFract="0.54582747"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21334"
                           xFract="0.07819776"
                           y3="0.7143"
                           yFract="0.08052766"
                           z3="14.5290"
                           zFract="0.54548207"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65126"
                           xFract="0.011464"
                           y3="4.38874"
                           yFract="0.49477105"
                           z3="26.61323"
                           zFract="0.9991768"/>
                     <atom elementType="Cu"
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                           xFract="0.32274268"
                           y3="5.03141"
                           yFract="0.5672234"
                           z3="14.7854"
                           zFract="0.55510844"/>
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                           xFract="0.33180589"
                           y3="7.37226"
                           yFract="0.83112256"
                           z3="14.73326"
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                           xFract="0.24955322"
                           y3="6.5640"
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                           zFract="0.47011326"/>
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                           xFract="0.00202968"
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                           zFract="0.4694108"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.0247"
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                           y3="5.1642"
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                           z3="2.13667"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.49759"
                           yFract="0.50704241"
                           z3="0.12122"
                           zFract="0.00455113"/>
                     <atom elementType="Cu"
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                           x3="14.13947"
                           xFract="0.9999601"
                           y3="6.7505"
                           yFract="0.76102753"
                           z3="26.53216"
                           zFract="0.99613308"/>
                     <atom elementType="Cu"
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                           x3="5.0117"
                           xFract="0.07902088"
                           y3="7.27865"
                           yFract="0.8205693"
                           z3="14.82085"
                           zFract="0.55643939"/>
                     <atom elementType="Cu"
                           id="a64"
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                           xFract="0.06727719"
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                           yFract="0.57237433"
                           z3="14.51184"
                           zFract="0.5448378"/>
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                           xFract="0.51381683"
                           y3="0.20664"
                           yFract="0.02329586"
                           z3="0.00909"
                           zFract="0.00034128"/>
                     <atom elementType="Cu"
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                           x3="8.89034"
                           xFract="0.82979456"
                           y3="0.67756"
                           yFract="0.07638572"
                           z3="14.6295"
                           zFract="0.54925527"/>
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               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.28907"
                           xFract="0.01655918"
                           y3="8.86717"
                           yFract="0.99965343"
                           z3="26.57125"
                           zFract="0.99760068"/>
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                           x3="3.73862"
                           xFract="0.32634444"
                           y3="0.68597"
                           yFract="0.07733384"
                           z3="14.42076"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94653"
                           xFract="0.31808771"
                           y3="2.92461"
                           yFract="0.3297102"
                           z3="14.54253"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="3.8455"
                           xFract="0.24772268"
                           y3="2.26588"
                           yFract="0.25544731"
                           z3="12.2830"
                           zFract="0.46115742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.66258"
                           xFract="0.25020889"
                           y3="8.83315"
                           yFract="0.99581814"
                           z3="12.43507"
                           zFract="0.4668668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2592"
                           xFract="0.00232904"
                           y3="2.13968"
                           yFract="0.24121997"
                           z3="12.36083"
                           zFract="0.4640795"/>
                     <atom elementType="Cu"
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                           x3="5.09897"
                           xFract="0.00174714"
                           y3="8.80068"
                           yFract="0.99215759"
                           z3="12.50996"
                           zFract="0.46967849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43154"
                           xFract="0.41976263"
                           y3="3.69296"
                           yFract="0.41633127"
                           z3="10.37485"
                           zFract="0.38951715"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.1453"
                           xFract="0.42409887"
                           y3="1.3882"
                           yFract="0.15650077"
                           z3="10.48368"
                           zFract="0.3936031"/>
                     <atom elementType="Cu"
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                           x3="3.95817"
                           xFract="0.17410183"
                           y3="3.7671"
                           yFract="0.42468955"
                           z3="10.30159"
                           zFract="0.38676665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65967"
                           xFract="0.178922"
                           y3="1.43252"
                           yFract="0.16149725"
                           z3="10.44572"
                           zFract="0.39217792"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37001"
                           xFract="0.41355688"
                           y3="3.69648"
                           yFract="0.4167281"
                           z3="4.19072"
                           zFract="0.15733792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12719"
                           xFract="0.42464128"
                           y3="1.34721"
                           yFract="0.1518797"
                           z3="4.20289"
                           zFract="0.15779483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82855"
                           xFract="0.16582425"
                           y3="3.68944"
                           yFract="0.41593444"
                           z3="4.1563"
                           zFract="0.15604564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5608"
                           xFract="0.16243215"
                           y3="1.55381"
                           yFract="0.17517105"
                           z3="4.19777"
                           zFract="0.15760261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32677"
                           xFract="0.08863809"
                           y3="0.72555"
                           yFract="0.08179594"
                           z3="2.16184"
                           zFract="0.08116491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71001"
                           xFract="0.09841133"
                           y3="2.94801"
                           yFract="0.33234824"
                           z3="2.10072"
                           zFract="0.0788702"/>
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                           x3="3.97886"
                           xFract="0.34475137"
                           y3="0.77553"
                           yFract="0.08743051"
                           z3="1.96786"
                           zFract="0.07388205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28147"
                           xFract="0.35663756"
                           y3="2.82085"
                           yFract="0.31801267"
                           z3="2.20894"
                           zFract="0.08293325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10074"
                           xFract="0.27282451"
                           y3="2.26265"
                           yFract="0.25508317"
                           z3="0.00351"
                           zFract="0.00013178"/>
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                           id="a29"
                           x3="2.67389"
                           xFract="0.25538437"
                           y3="0.10067"
                           yFract="0.01134918"
                           z3="0.01043"
                           zFract="0.00039159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.39965"
                           xFract="0.01762381"
                           y3="2.11161"
                           yFract="0.23805545"
                           z3="0.09529"
                           zFract="0.0035776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47901"
                           xFract="0.08078026"
                           y3="2.86069"
                           yFract="0.32250409"
                           z3="14.54189"
                           zFract="0.54596601"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21701"
                           xFract="0.07872067"
                           y3="0.71138"
                           yFract="0.08019847"
                           z3="14.54026"
                           zFract="0.54590482"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64757"
                           xFract="0.01088221"
                           y3="4.39267"
                           yFract="0.4952141"
                           z3="26.60682"
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                     <atom elementType="Cu"
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                           xFract="0.32396931"
                           y3="5.02548"
                           yFract="0.56655487"
                           z3="14.78173"
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                           xFract="0.33185044"
                           y3="7.36998"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.02089"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           x3="14.12889"
                           xFract="0.99839841"
                           y3="6.75988"
                           yFract="0.762085"
                           z3="26.52896"
                           zFract="0.99601293"/>
                     <atom elementType="Cu"
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                           x3="5.0091"
                           xFract="0.07894911"
                           y3="7.27542"
                           yFract="0.82020516"
                           z3="14.82832"
                           zFract="0.55671985"/>
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                           zFract="0.54523615"/>
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                           x3="5.38716"
                           xFract="0.51374036"
                           y3="0.21683"
                           yFract="0.02444465"
                           z3="0.00746"
                           zFract="0.00028008"/>
                     <atom elementType="Cu"
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                           x3="8.88433"
                           xFract="0.82975456"
                           y3="0.66786"
                           yFract="0.07529218"
                           z3="14.62827"
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               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16215"
                           xFract="0.01548729"
                           y3="0.0061"
                           yFract="0.00068769"
                           z3="26.56787"
                           zFract="0.99747378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.74229"
                           xFract="0.32691188"
                           y3="0.68226"
                           yFract="0.07691558"
                           z3="14.42432"
                           zFract="0.54155192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95465"
                           xFract="0.31900675"
                           y3="2.92237"
                           yFract="0.32945767"
                           z3="14.54784"
                           zFract="0.5461894"/>
                     <atom elementType="Cu"
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                           x3="3.84154"
                           xFract="0.24650125"
                           y3="2.28069"
                           yFract="0.25711694"
                           z3="12.28403"
                           zFract="0.4611961"/>
                     <atom elementType="Cu"
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                           x3="7.65743"
                           xFract="0.2493814"
                           y3="8.83891"
                           yFract="0.9964675"
                           z3="12.44175"
                           zFract="0.46711759"/>
                     <atom elementType="Cu"
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                           x3="1.2613"
                           xFract="0.00258875"
                           y3="2.13871"
                           yFract="0.24111061"
                           z3="12.35717"
                           zFract="0.46394209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09521"
                           xFract="0.00097081"
                           y3="8.80794"
                           yFract="0.99297605"
                           z3="12.50621"
                           zFract="0.4695377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43276"
                           xFract="0.41971095"
                           y3="3.69599"
                           yFract="0.41667286"
                           z3="10.36852"
                           zFract="0.38927949"/>
                     <atom elementType="Cu"
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                           x3="5.13752"
                           xFract="0.42251406"
                           y3="1.40284"
                           yFract="0.15815123"
                           z3="10.48439"
                           zFract="0.39362976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95592"
                           xFract="0.17343234"
                           y3="3.77508"
                           yFract="0.42558919"
                           z3="10.30721"
                           zFract="0.38697765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66295"
                           xFract="0.17860922"
                           y3="1.44375"
                           yFract="0.16276328"
                           z3="10.4491"
                           zFract="0.39230482"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36989"
                           xFract="0.41415507"
                           y3="3.68566"
                           yFract="0.41550829"
                           z3="4.19261"
                           zFract="0.15740888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12519"
                           xFract="0.42440543"
                           y3="1.34793"
                           yFract="0.15196087"
                           z3="4.2000"
                           zFract="0.15768633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83044"
                           xFract="0.16641012"
                           y3="3.68232"
                           yFract="0.41513175"
                           z3="4.15777"
                           zFract="0.15610083"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57199"
                           xFract="0.16390853"
                           y3="1.5470"
                           yFract="0.17440332"
                           z3="4.20895"
                           zFract="0.15802235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32586"
                           xFract="0.0887409"
                           y3="0.72215"
                           yFract="0.08141264"
                           z3="2.17212"
                           zFract="0.08155086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69132"
                           xFract="0.0967196"
                           y3="2.94565"
                           yFract="0.33208218"
                           z3="2.0997"
                           zFract="0.0788319"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97225"
                           xFract="0.34463363"
                           y3="0.76617"
                           yFract="0.0863753"
                           z3="1.97127"
                           zFract="0.07401008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2720"
                           xFract="0.35606471"
                           y3="2.81461"
                           yFract="0.31730919"
                           z3="2.21034"
                           zFract="0.08298581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10224"
                           xFract="0.27280636"
                           y3="2.26557"
                           yFract="0.25541236"
                           z3="0.00441"
                           zFract="0.00016557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66779"
                           xFract="0.25483108"
                           y3="0.09992"
                           yFract="0.01126463"
                           z3="0.01618"
                           zFract="0.00060747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.39417"
                           xFract="0.01629173"
                           y3="2.12575"
                           yFract="0.23964955"
                           z3="0.09633"
                           zFract="0.00361665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48403"
                           xFract="0.08109676"
                           y3="2.86377"
                           yFract="0.32285132"
                           z3="14.54518"
                           zFract="0.54608953"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22071"
                           xFract="0.0792854"
                           y3="0.70777"
                           yFract="0.07979149"
                           z3="14.55167"
                           zFract="0.5463332"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64397"
                           xFract="0.01031203"
                           y3="4.39655"
                           yFract="0.49565152"
                           z3="26.60032"
                           zFract="0.9986921"/>
                     <atom elementType="Cu"
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                           x3="6.22929"
                           xFract="0.32521578"
                           y3="5.01996"
                           yFract="0.56593256"
                           z3="14.77757"
                           zFract="0.55481447"/>
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                           xFract="0.33185171"
                           y3="7.36755"
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                           z3="14.72048"
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                           xFract="0.25147489"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.11054"
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                     <atom elementType="Cu"
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                           xFract="0.24973281"
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                           z3="26.54507"
                           zFract="0.99661777"/>
                     <atom elementType="Cu"
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                           xFract="0.25005774"
                           y3="4.50638"
                           yFract="0.50803337"
                           z3="0.11971"
                           zFract="0.00449444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.11873"
                           xFract="0.99691381"
                           y3="6.76862"
                           yFract="0.76307032"
                           z3="26.52583"
                           zFract="0.99589542"/>
                     <atom elementType="Cu"
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                           x3="5.00655"
                           xFract="0.07887207"
                           y3="7.27237"
                           yFract="0.81986131"
                           z3="14.83515"
                           zFract="0.55697627"/>
                     <atom elementType="Cu"
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                           xFract="0.06767205"
                           y3="5.08047"
                           yFract="0.57275425"
                           z3="14.53359"
                           zFract="0.54565439"/>
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                           x3="5.39176"
                           xFract="0.51370076"
                           y3="0.2255"
                           yFract="0.02542207"
                           z3="0.00525"
                           zFract="0.00019711"/>
                     <atom elementType="Cu"
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                           x3="8.87842"
                           xFract="0.82972319"
                           y3="0.65818"
                           yFract="0.07420089"
                           z3="14.62687"
                           zFract="0.54915653"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15631"
                           xFract="0.01439063"
                           y3="0.01544"
                           yFract="0.00174065"
                           z3="26.56473"
                           zFract="0.9973559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.74601"
                           xFract="0.32746955"
                           y3="0.67881"
                           yFract="0.07652664"
                           z3="14.42889"
                           zFract="0.5417235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96306"
                           xFract="0.31997102"
                           y3="2.91983"
                           yFract="0.32917132"
                           z3="14.55345"
                           zFract="0.54640003"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.83688"
                           xFract="0.24519737"
                           y3="2.29575"
                           yFract="0.25881475"
                           z3="12.28681"
                           zFract="0.46130047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6518"
                           xFract="0.24851381"
                           y3="8.84455"
                           yFract="0.99710334"
                           z3="12.44908"
                           zFract="0.46739279"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26344"
                           xFract="0.00282249"
                           y3="2.13827"
                           yFract="0.24106101"
                           z3="12.35403"
                           zFract="0.4638242"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09125"
                           xFract="0.00016593"
                           y3="8.81536"
                           yFract="0.99381256"
                           z3="12.50269"
                           zFract="0.46940555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43418"
                           xFract="0.4196957"
                           y3="3.69872"
                           yFract="0.41698063"
                           z3="10.36307"
                           zFract="0.38907487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13025"
                           xFract="0.42095987"
                           y3="1.41782"
                           yFract="0.15984002"
                           z3="10.48412"
                           zFract="0.39361962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.95268"
                           xFract="0.17269269"
                           y3="3.78259"
                           yFract="0.42643584"
                           z3="10.31376"
                           zFract="0.38722356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66531"
                           xFract="0.17818125"
                           y3="1.45543"
                           yFract="0.16408004"
                           z3="10.45136"
                           zFract="0.39238967"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36972"
                           xFract="0.41473485"
                           y3="3.67508"
                           yFract="0.41431554"
                           z3="4.19509"
                           zFract="0.15750199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12325"
                           xFract="0.42413147"
                           y3="1.34943"
                           yFract="0.15212997"
                           z3="4.1969"
                           zFract="0.15756994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83297"
                           xFract="0.16704719"
                           y3="3.6754"
                           yFract="0.41435162"
                           z3="4.1595"
                           zFract="0.15616578"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58349"
                           xFract="0.16545689"
                           y3="1.53945"
                           yFract="0.17355216"
                           z3="4.2200"
                           zFract="0.15843722"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32498"
                           xFract="0.08883592"
                           y3="0.71894"
                           yFract="0.08105076"
                           z3="2.18226"
                           zFract="0.08193156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67196"
                           xFract="0.09496528"
                           y3="2.94324"
                           yFract="0.33181048"
                           z3="2.09834"
                           zFract="0.07878084"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96518"
                           xFract="0.34450987"
                           y3="0.75612"
                           yFract="0.0852423"
                           z3="1.97563"
                           zFract="0.07417377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26192"
                           xFract="0.35540018"
                           y3="2.80894"
                           yFract="0.31666998"
                           z3="2.21107"
                           zFract="0.08301322"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10306"
                           xFract="0.27269872"
                           y3="2.2689"
                           yFract="0.25578777"
                           z3="0.00532"
                           zFract="0.00019974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6620"
                           xFract="0.2543588"
                           y3="0.09827"
                           yFract="0.01107861"
                           z3="0.02199"
                           zFract="0.0008256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38859"
                           xFract="0.01487492"
                           y3="2.14122"
                           yFract="0.24139358"
                           z3="0.09744"
                           zFract="0.00365832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48952"
                           xFract="0.08146423"
                           y3="2.86676"
                           yFract="0.3231884"
                           z3="14.54805"
                           zFract="0.54619729"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22439"
                           xFract="0.0798882"
                           y3="0.70345"
                           yFract="0.07930447"
                           z3="14.56316"
                           zFract="0.54676458"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6405"
                           xFract="0.00975791"
                           y3="4.40037"
                           yFract="0.49608218"
                           z3="26.59377"
                           zFract="0.99844618"/>
                     <atom elementType="Cu"
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                           x3="6.23924"
                           xFract="0.32647301"
                           y3="5.01489"
                           yFract="0.56536099"
                           z3="14.77297"
                           zFract="0.55464176"/>
                     <atom elementType="Cu"
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                           xFract="0.33181066"
                           y3="7.36497"
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                           z3="14.71374"
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                           xFract="0.25239653"
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                           xFract="0.00096186"
                           y3="6.6240"
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                           zFract="0.470001"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.83336827"
                           z3="2.01372"
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                     <atom elementType="Cu"
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                           z3="2.15837"
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                           y3="7.39585"
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                     <atom elementType="Cu"
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                           xFract="0.24973919"
                           y3="6.67079"
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                           zFract="0.99663429"/>
                     <atom elementType="Cu"
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                           y3="4.51021"
                           yFract="0.50846515"
                           z3="0.11797"
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                     <atom elementType="Cu"
                           id="a62"
                           x3="14.10909"
                           xFract="0.99551605"
                           y3="6.77672"
                           yFract="0.76398348"
                           z3="26.52275"
                           zFract="0.99577978"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.00409"
                           xFract="0.0787931"
                           y3="7.26951"
                           yFract="0.81953889"
                           z3="14.8413"
                           zFract="0.55720717"/>
                     <atom elementType="Cu"
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                           xFract="0.06799781"
                           y3="5.08297"
                           yFract="0.57303609"
                           z3="14.54521"
                           zFract="0.54609066"/>
                     <atom elementType="Cu"
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                           x3="5.39581"
                           xFract="0.51369765"
                           y3="0.23257"
                           yFract="0.02621912"
                           z3="0.0025"
                           zFract="0.00009386"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.87264"
                           xFract="0.82970001"
                           y3="0.64858"
                           yFract="0.07311862"
                           z3="14.6253"
                           zFract="0.54909759"/>
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               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15033"
                           xFract="0.01327073"
                           y3="0.02495"
                           yFract="0.00281277"
                           z3="26.56183"
                           zFract="0.99724702"/>
                     <atom elementType="Cu"
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                           x3="3.7498"
                           xFract="0.32801883"
                           y3="0.67563"
                           yFract="0.07616814"
                           z3="14.43446"
                           zFract="0.54193262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97172"
                           xFract="0.32097717"
                           y3="2.91698"
                           yFract="0.32885002"
                           z3="14.55934"
                           zFract="0.54662116"/>
                     <atom elementType="Cu"
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                           x3="3.83157"
                           xFract="0.2438244"
                           y3="2.31091"
                           yFract="0.26052383"
                           z3="12.29139"
                           zFract="0.46147242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.64574"
                           xFract="0.24761382"
                           y3="8.85002"
                           yFract="0.99772"
                           z3="12.45702"
                           zFract="0.46769089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2656"
                           xFract="0.00302604"
                           y3="2.1384"
                           yFract="0.24107566"
                           z3="12.35147"
                           zFract="0.46372809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.32964"
                           xFract="0.99934146"
                           y3="8.82291"
                           yFract="0.99466372"
                           z3="12.49944"
                           zFract="0.46928353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43575"
                           xFract="0.41971257"
                           y3="3.70114"
                           yFract="0.41725345"
                           z3="10.35859"
                           zFract="0.38890667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12359"
                           xFract="0.41945171"
                           y3="1.43304"
                           yFract="0.16155587"
                           z3="10.48291"
                           zFract="0.39357419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94853"
                           xFract="0.17189012"
                           y3="3.78964"
                           yFract="0.42723063"
                           z3="10.32117"
                           zFract="0.38750176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66671"
                           xFract="0.17763588"
                           y3="1.46753"
                           yFract="0.16544415"
                           z3="10.45248"
                           zFract="0.39243171"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36944"
                           xFract="0.41528697"
                           y3="3.6648"
                           yFract="0.41315661"
                           z3="4.19813"
                           zFract="0.15761612"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12142"
                           xFract="0.4238271"
                           y3="1.35166"
                           yFract="0.15238138"
                           z3="4.19364"
                           zFract="0.15744755"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8361"
                           xFract="0.16772932"
                           y3="3.66872"
                           yFract="0.41359854"
                           z3="4.16145"
                           zFract="0.15623899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59518"
                           xFract="0.16706438"
                           y3="1.53118"
                           yFract="0.17261983"
                           z3="4.23081"
                           zFract="0.15884307"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32415"
                           xFract="0.08892174"
                           y3="0.71598"
                           yFract="0.08071706"
                           z3="2.19218"
                           zFract="0.082304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.65208"
                           xFract="0.09316076"
                           y3="2.94082"
                           yFract="0.33153766"
                           z3="2.09668"
                           zFract="0.07871852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95772"
                           xFract="0.34438016"
                           y3="0.7455"
                           yFract="0.08404504"
                           z3="1.98087"
                           zFract="0.0743705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25126"
                           xFract="0.35464521"
                           y3="2.80387"
                           yFract="0.3160984"
                           z3="2.2111"
                           zFract="0.08301434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10314"
                           xFract="0.2724974"
                           y3="2.27261"
                           yFract="0.25620603"
                           z3="0.00626"
                           zFract="0.00023503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6565"
                           xFract="0.25395936"
                           y3="0.09583"
                           yFract="0.01080354"
                           z3="0.0278"
                           zFract="0.00104373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.38291"
                           xFract="0.01338297"
                           y3="2.15785"
                           yFract="0.24326839"
                           z3="0.09863"
                           zFract="0.003703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.49549"
                           xFract="0.08188757"
                           y3="2.86959"
                           yFract="0.32350744"
                           z3="14.5505"
                           zFract="0.54628927"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22802"
                           xFract="0.08052445"
                           y3="0.69845"
                           yFract="0.07874079"
                           z3="14.57467"
                           zFract="0.54719672"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63721"
                           xFract="0.00922363"
                           y3="4.40415"
                           yFract="0.49650832"
                           z3="26.58722"
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                     <atom elementType="Cu"
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                           xFract="0.32773218"
                           y3="5.01034"
                           yFract="0.56484804"
                           z3="14.76799"
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                           y3="7.36225"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="4.51371"
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                           z3="0.11556"
                           zFract="0.00433863"/>
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                           id="a62"
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                           xFract="0.99422162"
                           y3="6.78413"
                           yFract="0.76481886"
                           z3="26.51975"
                           zFract="0.99566715"/>
                     <atom elementType="Cu"
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                           x3="5.00176"
                           xFract="0.07871556"
                           y3="7.26685"
                           yFract="0.81923901"
                           z3="14.84675"
                           zFract="0.55741179"/>
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                           xFract="0.06841409"
                           y3="5.08596"
                           yFract="0.57337317"
                           z3="14.55723"
                           zFract="0.54654194"/>
                     <atom elementType="Cu"
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                           xFract="0.51372716"
                           y3="0.23797"
                           yFract="0.0268279"
                           z3="26.63439"
                           zFract="0.99997124"/>
                     <atom elementType="Cu"
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                           x3="8.86707"
                           xFract="0.82968888"
                           y3="0.63913"
                           yFract="0.07205326"
                           z3="14.62358"
                           zFract="0.54903301"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14425"
                           xFract="0.01213373"
                           y3="0.03459"
                           yFract="0.00389955"
                           z3="26.55923"
                           zFract="0.9971494"/>
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                           x3="3.75369"
                           xFract="0.32856208"
                           y3="0.67273"
                           yFract="0.0758412"
                           z3="14.44098"
                           zFract="0.54217741"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98057"
                           xFract="0.3220199"
                           y3="2.91381"
                           yFract="0.32849265"
                           z3="14.56551"
                           zFract="0.54685281"/>
                     <atom elementType="Cu"
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                           x3="3.82564"
                           xFract="0.2423971"
                           y3="2.32596"
                           yFract="0.26222052"
                           z3="12.29781"
                           zFract="0.46171346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63933"
                           xFract="0.2466915"
                           y3="8.85528"
                           yFract="0.998313"
                           z3="12.46549"
                           zFract="0.4680089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26775"
                           xFract="0.00319311"
                           y3="2.13916"
                           yFract="0.24116134"
                           z3="12.34956"
                           zFract="0.46365638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.32551"
                           xFract="0.99850871"
                           y3="8.83053"
                           yFract="0.99552277"
                           z3="12.49652"
                           zFract="0.4691739"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43743"
                           xFract="0.41975822"
                           y3="3.70324"
                           yFract="0.4174902"
                           z3="10.35512"
                           zFract="0.3887764"/>
                     <atom elementType="Cu"
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                           x3="5.11762"
                           xFract="0.41800303"
                           y3="1.4484"
                           yFract="0.1632875"
                           z3="10.48082"
                           zFract="0.39349572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94354"
                           xFract="0.17103033"
                           y3="3.79625"
                           yFract="0.42797582"
                           z3="10.32935"
                           zFract="0.38780888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66711"
                           xFract="0.17697427"
                           y3="1.47996"
                           yFract="0.16684546"
                           z3="10.45245"
                           zFract="0.39243059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3690"
                           xFract="0.41580375"
                           y3="3.65487"
                           yFract="0.41203714"
                           z3="4.20172"
                           zFract="0.15775091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11973"
                           xFract="0.42349807"
                           y3="1.35457"
                           yFract="0.15270944"
                           z3="4.19027"
                           zFract="0.15732102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83973"
                           xFract="0.16844336"
                           y3="3.66234"
                           yFract="0.41287928"
                           z3="4.16358"
                           zFract="0.15631896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60693"
                           xFract="0.16871549"
                           y3="1.52224"
                           yFract="0.17161196"
                           z3="4.24127"
                           zFract="0.15923579"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32339"
                           xFract="0.08899804"
                           y3="0.71331"
                           yFract="0.08041605"
                           z3="2.20179"
                           zFract="0.08266481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63187"
                           xFract="0.09132458"
                           y3="2.93839"
                           yFract="0.33126371"
                           z3="2.09481"
                           zFract="0.07864831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94992"
                           xFract="0.34424205"
                           y3="0.73444"
                           yFract="0.08279817"
                           z3="1.98694"
                           zFract="0.0745984"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24005"
                           xFract="0.35380046"
                           y3="2.79944"
                           yFract="0.31559898"
                           z3="2.21043"
                           zFract="0.08298919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10241"
                           xFract="0.2721984"
                           y3="2.27665"
                           yFract="0.25666148"
                           z3="0.00725"
                           zFract="0.0002722"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65127"
                           xFract="0.25362292"
                           y3="0.09274"
                           yFract="0.01045518"
                           z3="0.03355"
                           zFract="0.00125961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37717"
                           xFract="0.01182878"
                           y3="2.17548"
                           yFract="0.24525593"
                           z3="0.09989"
                           zFract="0.00375031"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50193"
                           xFract="0.0823692"
                           y3="2.8722"
                           yFract="0.32380169"
                           z3="14.5525"
                           zFract="0.54636436"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23159"
                           xFract="0.0811926"
                           y3="0.69278"
                           yFract="0.07810157"
                           z3="14.58615"
                           zFract="0.54762773"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63415"
                           xFract="0.00871406"
                           y3="4.40789"
                           yFract="0.49692995"
                           z3="26.58069"
                           zFract="0.9979551"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26004"
                           xFract="0.32898516"
                           y3="5.00635"
                           yFract="0.56439822"
                           z3="14.76269"
                           zFract="0.55425581"/>
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                           xFract="0.33161946"
                           y3="7.35939"
                           yFract="0.82967164"
                           z3="14.69984"
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                           z3="12.7386"
                           zFract="0.47826264"/>
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                           xFract="0.0001226"
                           y3="6.6436"
                           yFract="0.748976"
                           z3="12.53141"
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                     <atom elementType="Cu"
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                           xFract="0.99081775"
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                           z3="12.38255"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.91869287"
                           z3="4.22196"
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                     <atom elementType="Cu"
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                           z3="4.16102"
                           zFract="0.15622285"/>
                     <atom elementType="Cu"
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                           y3="5.1859"
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                           z3="2.02193"
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                     <atom elementType="Cu"
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                           y3="7.3948"
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                           z3="2.00729"
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                     <atom elementType="Cu"
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                           xFract="0.33388936"
                           y3="5.12702"
                           yFract="0.57800213"
                           z3="2.17282"
                           zFract="0.08157715"/>
                     <atom elementType="Cu"
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                           xFract="0.34453682"
                           y3="7.41775"
                           yFract="0.83625094"
                           z3="2.06337"
                           zFract="0.07746791"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.24987062"
                           y3="6.6987"
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                           zFract="0.99671013"/>
                     <atom elementType="Cu"
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                           xFract="0.24751179"
                           y3="4.51694"
                           yFract="0.50922387"
                           z3="0.11251"
                           zFract="0.00422412"/>
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                           id="a62"
                           x3="14.09187"
                           xFract="0.99303889"
                           y3="6.79084"
                           yFract="0.76557532"
                           z3="26.51683"
                           zFract="0.99555752"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99961"
                           xFract="0.07864488"
                           y3="7.26438"
                           yFract="0.81896055"
                           z3="14.85146"
                           zFract="0.55758862"/>
                     <atom elementType="Cu"
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                           x3="3.64432"
                           xFract="0.06892411"
                           y3="5.0894"
                           yFract="0.57376098"
                           z3="14.56958"
                           zFract="0.54700562"/>
                     <atom elementType="Cu"
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                           x3="5.40198"
                           xFract="0.51378653"
                           y3="0.24168"
                           yFract="0.02724615"
                           z3="26.63066"
                           zFract="0.9998312"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.86174"
                           xFract="0.82968934"
                           y3="0.62989"
                           yFract="0.07101157"
                           z3="14.62173"
                           zFract="0.54896356"/>
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               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13808"
                           xFract="0.01098175"
                           y3="0.04434"
                           yFract="0.00499874"
                           z3="26.55693"
                           zFract="0.99706305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.75769"
                           xFract="0.32910086"
                           y3="0.6701"
                           yFract="0.07554471"
                           z3="14.44843"
                           zFract="0.54245712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98956"
                           xFract="0.32309434"
                           y3="2.91032"
                           yFract="0.3280992"
                           z3="14.57196"
                           zFract="0.54709497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.81918"
                           xFract="0.24093496"
                           y3="2.34071"
                           yFract="0.26388338"
                           z3="12.30604"
                           zFract="0.46202245"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.63263"
                           xFract="0.24575496"
                           y3="8.86029"
                           yFract="0.99887781"
                           z3="12.47443"
                           zFract="0.46834454"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26987"
                           xFract="0.00332005"
                           y3="2.14058"
                           yFract="0.24132143"
                           z3="12.34836"
                           zFract="0.46361132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.32139"
                           xFract="0.99767412"
                           y3="8.8382"
                           yFract="0.99638746"
                           z3="12.49398"
                           zFract="0.46907853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43919"
                           xFract="0.41982859"
                           y3="3.70504"
                           yFract="0.41769313"
                           z3="10.35272"
                           zFract="0.38868629"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11242"
                           xFract="0.41662727"
                           y3="1.4638"
                           yFract="0.16502364"
                           z3="10.47793"
                           zFract="0.39338722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.93782"
                           xFract="0.17012296"
                           y3="3.80244"
                           yFract="0.42867366"
                           z3="10.33819"
                           zFract="0.38814077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66649"
                           xFract="0.17619843"
                           y3="1.49265"
                           yFract="0.16827609"
                           z3="10.4513"
                           zFract="0.39238741"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36838"
                           xFract="0.41628154"
                           y3="3.64532"
                           yFract="0.4109605"
                           z3="4.20581"
                           zFract="0.15790446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1182"
                           xFract="0.42315027"
                           y3="1.35809"
                           yFract="0.15310627"
                           z3="4.18686"
                           zFract="0.157193"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84378"
                           xFract="0.1691798"
                           y3="3.65629"
                           yFract="0.41219722"
                           z3="4.16581"
                           zFract="0.15640269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6186"
                           xFract="0.17039149"
                           y3="1.51272"
                           yFract="0.17053871"
                           z3="4.25127"
                           zFract="0.15961123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32273"
                           xFract="0.08906551"
                           y3="0.71097"
                           yFract="0.08015225"
                           z3="2.21101"
                           zFract="0.08301096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61151"
                           xFract="0.08947262"
                           y3="2.93598"
                           yFract="0.33099202"
                           z3="2.09279"
                           zFract="0.07857247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94188"
                           xFract="0.3440963"
                           y3="0.7231"
                           yFract="0.08151974"
                           z3="1.99377"
                           zFract="0.07485483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22832"
                           xFract="0.35286661"
                           y3="2.79569"
                           yFract="0.31517622"
                           z3="2.20903"
                           zFract="0.08293663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10082"
                           xFract="0.27179909"
                           y3="2.28098"
                           yFract="0.25714963"
                           z3="0.00832"
                           zFract="0.00031237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64628"
                           xFract="0.25333865"
                           y3="0.08914"
                           yFract="0.01004933"
                           z3="0.03918"
                           zFract="0.00147099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.37138"
                           xFract="0.01022406"
                           y3="2.19392"
                           yFract="0.24733479"
                           z3="0.10119"
                           zFract="0.00379911"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5088"
                           xFract="0.08290804"
                           y3="2.87454"
                           yFract="0.32406549"
                           z3="14.55405"
                           zFract="0.54642255"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23507"
                           xFract="0.08188636"
                           y3="0.6865"
                           yFract="0.07739359"
                           z3="14.59752"
                           zFract="0.54805461"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63137"
                           xFract="0.00823239"
                           y3="4.41162"
                           yFract="0.49735046"
                           z3="26.57424"
                           zFract="0.99771294"/>
                     <atom elementType="Cu"
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                           x3="6.27075"
                           xFract="0.33022189"
                           y3="5.00296"
                           yFract="0.56401604"
                           z3="14.75713"
                           zFract="0.55404706"/>
                     <atom elementType="Cu"
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                           xFract="0.33147906"
                           y3="7.35639"
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                           z3="14.69281"
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                           xFract="0.2548489"
                           y3="6.50885"
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                     <atom elementType="Cu"
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                           yFract="0.49232354"
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                           zFract="0.47133082"/>
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                           x3="14.08096"
                           xFract="0.99967137"
                           y3="6.65428"
                           yFract="0.75018003"
                           z3="12.53838"
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                     <atom elementType="Cu"
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                           xFract="0.99063589"
                           y3="4.57524"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.14578"
                           yFract="0.91832647"
                           z3="4.22828"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.02212"
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                     <atom elementType="Cu"
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                           y3="7.39594"
                           yFract="0.83379216"
                           z3="2.0044"
                           zFract="0.07525392"/>
                     <atom elementType="Cu"
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                           y3="5.1200"
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                           z3="2.17974"
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                     <atom elementType="Cu"
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                           y3="7.42857"
                           yFract="0.83747075"
                           z3="2.04717"
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                     <atom elementType="Cu"
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                           xFract="0.24998069"
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                           zFract="0.99676908"/>
                     <atom elementType="Cu"
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                           xFract="0.2467739"
                           y3="4.51995"
                           yFract="0.5095632"
                           z3="0.10884"
                           zFract="0.00408633"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.08446"
                           xFract="0.99197723"
                           y3="6.79684"
                           yFract="0.76625174"
                           z3="26.51399"
                           zFract="0.99545089"/>
                     <atom elementType="Cu"
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                           x3="4.99769"
                           xFract="0.07858538"
                           y3="7.26211"
                           yFract="0.81870464"
                           z3="14.85541"
                           zFract="0.55773692"/>
                     <atom elementType="Cu"
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                           x3="3.65272"
                           xFract="0.06952721"
                           y3="5.09325"
                           yFract="0.57419502"
                           z3="14.58216"
                           zFract="0.54747792"/>
                     <atom elementType="Cu"
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                           x3="5.40399"
                           xFract="0.51387003"
                           y3="0.24368"
                           yFract="0.02747162"
                           z3="26.62655"
                           zFract="0.99967689"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85671"
                           xFract="0.82970556"
                           y3="0.62089"
                           yFract="0.06999695"
                           z3="14.61979"
                           zFract="0.54889072"/>
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               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13185"
                           xFract="0.00981771"
                           y3="0.0542"
                           yFract="0.00611032"
                           z3="26.55496"
                           zFract="0.99698909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.76182"
                           xFract="0.32963768"
                           y3="0.66773"
                           yFract="0.07527752"
                           z3="14.45675"
                           zFract="0.54276949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.99863"
                           xFract="0.32419351"
                           y3="2.90653"
                           yFract="0.32767193"
                           z3="14.57866"
                           zFract="0.54734652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.81224"
                           xFract="0.23945414"
                           y3="2.35496"
                           yFract="0.26548987"
                           z3="12.31602"
                           zFract="0.46239714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.62572"
                           xFract="0.24481426"
                           y3="8.86501"
                           yFract="0.99940992"
                           z3="12.48377"
                           zFract="0.46869521"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27194"
                           xFract="0.00340152"
                           y3="2.14272"
                           yFract="0.24156269"
                           z3="12.34791"
                           zFract="0.46359443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.31737"
                           xFract="0.99684816"
                           y3="8.84589"
                           yFract="0.9972544"
                           z3="12.49186"
                           zFract="0.46899894"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44096"
                           xFract="0.41991629"
                           y3="3.70655"
                           yFract="0.41786336"
                           z3="10.35141"
                           zFract="0.38863711"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10803"
                           xFract="0.41533341"
                           y3="1.47915"
                           yFract="0.16675415"
                           z3="10.47432"
                           zFract="0.39325168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.93147"
                           xFract="0.16917605"
                           y3="3.80824"
                           yFract="0.42932753"
                           z3="10.34757"
                           zFract="0.38849294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66487"
                           xFract="0.1753148"
                           y3="1.50552"
                           yFract="0.16972701"
                           z3="10.44906"
                           zFract="0.39230331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36753"
                           xFract="0.4167115"
                           y3="3.63622"
                           yFract="0.4099346"
                           z3="4.21033"
                           zFract="0.15807416"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11688"
                           xFract="0.42279254"
                           y3="1.36215"
                           yFract="0.15356398"
                           z3="4.18345"
                           zFract="0.15706497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84815"
                           xFract="0.16992663"
                           y3="3.65061"
                           yFract="0.41155688"
                           z3="4.1681"
                           zFract="0.15648866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63004"
                           xFract="0.17207491"
                           y3="1.50267"
                           yFract="0.16940571"
                           z3="4.26069"
                           zFract="0.1599649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32219"
                           xFract="0.08912608"
                           y3="0.70896"
                           yFract="0.07992565"
                           z3="2.21974"
                           zFract="0.08333873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59119"
                           xFract="0.08762345"
                           y3="2.93359"
                           yFract="0.33072258"
                           z3="2.09071"
                           zFract="0.07849438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.93369"
                           xFract="0.34394155"
                           y3="0.71166"
                           yFract="0.08023004"
                           z3="2.00127"
                           zFract="0.07513641"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21611"
                           xFract="0.35184756"
                           y3="2.79262"
                           yFract="0.31483012"
                           z3="2.20689"
                           zFract="0.08285628"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09834"
                           xFract="0.27130049"
                           y3="2.28553"
                           yFract="0.25766258"
                           z3="0.00949"
                           zFract="0.0003563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6415"
                           xFract="0.25309406"
                           y3="0.0852"
                           yFract="0.00960515"
                           z3="0.04459"
                           zFract="0.0016741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.36556"
                           xFract="0.00858259"
                           y3="2.21296"
                           yFract="0.2494813"
                           z3="0.10249"
                           zFract="0.00384792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.51608"
                           xFract="0.08350438"
                           y3="2.87657"
                           yFract="0.32429434"
                           z3="14.55516"
                           zFract="0.54646423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23842"
                           xFract="0.08259955"
                           y3="0.67965"
                           yFract="0.07662134"
                           z3="14.60872"
                           zFract="0.5484751"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62891"
                           xFract="0.00778083"
                           y3="4.41537"
                           yFract="0.49777322"
                           z3="26.5679"
                           zFract="0.99747491"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28156"
                           xFract="0.33143288"
                           y3="5.0002"
                           yFract="0.56370489"
                           z3="14.75138"
                           zFract="0.55383118"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.33131574"
                           y3="7.35326"
                           yFract="0.82898057"
                           z3="14.68581"
                           zFract="0.5513694"/>
                     <atom elementType="Cu"
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                           xFract="0.25552029"
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                           yFract="0.73303169"
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                           y3="4.36708"
                           yFract="0.49232918"
                           z3="12.55847"
                           zFract="0.47149977"/>
                     <atom elementType="Cu"
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                           x3="14.08259"
                           xFract="0.99920369"
                           y3="6.6654"
                           yFract="0.75143366"
                           z3="12.5456"
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                     <atom elementType="Cu"
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                           xFract="0.99047681"
                           y3="4.57465"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.14229"
                           yFract="0.91793302"
                           z3="4.23429"
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                     <atom elementType="Cu"
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                           z3="4.16056"
                           zFract="0.15620558"/>
                     <atom elementType="Cu"
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                           y3="5.19384"
                           yFract="0.58553518"
                           z3="2.02263"
                           zFract="0.07593836"/>
                     <atom elementType="Cu"
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                           xFract="0.09436801"
                           y3="7.39691"
                           yFract="0.83390151"
                           z3="2.00175"
                           zFract="0.07515443"/>
                     <atom elementType="Cu"
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                           xFract="0.33460115"
                           y3="5.11318"
                           yFract="0.57644186"
                           z3="2.18632"
                           zFract="0.08208399"/>
                     <atom elementType="Cu"
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                           xFract="0.34465659"
                           y3="7.43906"
                           yFract="0.83865336"
                           z3="2.03112"
                           zFract="0.07625711"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.44566"
                           xFract="0.25011096"
                           y3="6.72712"
                           yFract="0.75839175"
                           z3="26.5510"
                           zFract="0.99684041"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.13188"
                           xFract="0.2460979"
                           y3="4.52278"
                           yFract="0.50988225"
                           z3="0.10456"
                           zFract="0.00392564"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.07795"
                           xFract="0.99104345"
                           y3="6.80213"
                           yFract="0.76684812"
                           z3="26.51127"
                           zFract="0.99534877"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99603"
                           xFract="0.07853886"
                           y3="7.26006"
                           yFract="0.81847353"
                           z3="14.85861"
                           zFract="0.55785706"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.66225"
                           xFract="0.07022259"
                           y3="5.09742"
                           yFract="0.57466513"
                           z3="14.5949"
                           zFract="0.54795624"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.40522"
                           xFract="0.51397321"
                           y3="0.24398"
                           yFract="0.02750544"
                           z3="26.62213"
                           zFract="0.99951094"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.85203"
                           xFract="0.82973904"
                           y3="0.61219"
                           yFract="0.06901614"
                           z3="14.61778"
                           zFract="0.54881525"/>
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               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.12559"
                           xFract="0.00864679"
                           y3="0.06413"
                           yFract="0.00722979"
                           z3="26.55336"
                           zFract="0.99692902"/>
                     <atom elementType="Cu"
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                           x3="3.76611"
                           xFract="0.33017546"
                           y3="0.66562"
                           yFract="0.07503965"
                           z3="14.46586"
                           zFract="0.54311151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00772"
                           xFract="0.32531097"
                           y3="2.90245"
                           yFract="0.32721196"
                           z3="14.58558"
                           zFract="0.54760633"/>
                     <atom elementType="Cu"
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                           x3="3.80491"
                           xFract="0.23797639"
                           y3="2.36848"
                           yFract="0.26701407"
                           z3="12.32768"
                           zFract="0.46283491"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.6187"
                           xFract="0.24388198"
                           y3="8.86939"
                           yFract="0.99990371"
                           z3="12.4934"
                           zFract="0.46905676"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27392"
                           xFract="0.00343306"
                           y3="2.14559"
                           yFract="0.24188624"
                           z3="12.34826"
                           zFract="0.46360757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.31351"
                           xFract="0.99603952"
                           y3="8.85355"
                           yFract="0.99811796"
                           z3="12.4902"
                           zFract="0.46893662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44271"
                           xFract="0.42001612"
                           y3="3.70781"
                           yFract="0.41800541"
                           z3="10.35121"
                           zFract="0.3886296"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10447"
                           xFract="0.41412904"
                           y3="1.49435"
                           yFract="0.16846774"
                           z3="10.4701"
                           zFract="0.39309325"/>
                     <atom elementType="Cu"
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                           x3="3.92462"
                           xFract="0.16820063"
                           y3="3.81368"
                           yFract="0.42994082"
                           z3="10.35739"
                           zFract="0.38886162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66227"
                           xFract="0.17433043"
                           y3="1.51848"
                           yFract="0.17118807"
                           z3="10.44581"
                           zFract="0.39218129"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36643"
                           xFract="0.41709056"
                           y3="3.62759"
                           yFract="0.40896169"
                           z3="4.21523"
                           zFract="0.15825813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1158"
                           xFract="0.42243344"
                           y3="1.36665"
                           yFract="0.1540713"
                           z3="4.18011"
                           zFract="0.15693957"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85273"
                           xFract="0.17067141"
                           y3="3.64533"
                           yFract="0.41096163"
                           z3="4.1704"
                           zFract="0.15657502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64111"
                           xFract="0.17374644"
                           y3="1.49219"
                           yFract="0.16822423"
                           z3="4.26943"
                           zFract="0.16029303"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32179"
                           xFract="0.08917891"
                           y3="0.70733"
                           yFract="0.07974189"
                           z3="2.2279"
                           zFract="0.08364509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5711"
                           xFract="0.08579391"
                           y3="2.93125"
                           yFract="0.33045877"
                           z3="2.08866"
                           zFract="0.07841741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.92546"
                           xFract="0.34377894"
                           y3="0.70029"
                           yFract="0.07894822"
                           z3="2.00936"
                           zFract="0.07544014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2035"
                           xFract="0.35074888"
                           y3="2.79027"
                           yFract="0.31456519"
                           z3="2.20402"
                           zFract="0.08274853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09492"
                           xFract="0.27070109"
                           y3="2.29024"
                           yFract="0.25819357"
                           z3="0.01077"
                           zFract="0.00040435"/>
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                           id="a29"
                           x3="2.63693"
                           xFract="0.25287955"
                           y3="0.08109"
                           yFract="0.0091418"
                           z3="0.04973"
                           zFract="0.00186708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35971"
                           xFract="0.00691564"
                           y3="2.2324"
                           yFract="0.25167289"
                           z3="0.10376"
                           zFract="0.0038956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5237"
                           xFract="0.08415307"
                           y3="2.87826"
                           yFract="0.32448487"
                           z3="14.55583"
                           zFract="0.54648938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24161"
                           xFract="0.08332643"
                           y3="0.67228"
                           yFract="0.07579047"
                           z3="14.6197"
                           zFract="0.54888734"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6268"
                           xFract="0.00736119"
                           y3="4.41916"
                           yFract="0.49820049"
                           z3="26.56172"
                           zFract="0.99724289"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.29241"
                           xFract="0.33260944"
                           y3="4.99812"
                           yFract="0.5634704"
                           z3="14.74549"
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                           xFract="0.33113533"
                           y3="7.3500"
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                           z3="14.67891"
                           zFract="0.55111034"/>
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                           xFract="0.25610073"
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                           y3="6.67685"
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                           y3="4.57332"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.91750688"
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                     <atom elementType="Cu"
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                           z3="4.16056"
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                     <atom elementType="Cu"
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                           z3="2.02345"
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                           y3="7.39768"
                           yFract="0.83398832"
                           z3="1.99935"
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                     <atom elementType="Cu"
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                           y3="5.10659"
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                     <atom elementType="Cu"
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                           yFract="0.83977847"
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                     <atom elementType="Cu"
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                           zFract="0.99692414"/>
                     <atom elementType="Cu"
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                           xFract="0.24548544"
                           y3="4.52547"
                           yFract="0.51018551"
                           z3="0.09973"
                           zFract="0.0037443"/>
                     <atom elementType="Cu"
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                           x3="14.07238"
                           xFract="0.99024091"
                           y3="6.80672"
                           yFract="0.76736558"
                           z3="26.50867"
                           zFract="0.99525116"/>
                     <atom elementType="Cu"
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                           x3="4.99467"
                           xFract="0.07851036"
                           y3="7.25821"
                           yFract="0.81826497"
                           z3="14.86105"
                           zFract="0.55794867"/>
                     <atom elementType="Cu"
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                           xFract="0.07100681"
                           y3="5.10185"
                           yFract="0.57516455"
                           z3="14.6077"
                           zFract="0.54843681"/>
                     <atom elementType="Cu"
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                           xFract="0.51408933"
                           y3="0.24263"
                           yFract="0.02735325"
                           z3="26.61748"
                           zFract="0.99933636"/>
                     <atom elementType="Cu"
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                           x3="8.84777"
                           xFract="0.82979267"
                           y3="0.60386"
                           yFract="0.06807704"
                           z3="14.61575"
                           zFract="0.54873904"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11931"
                           xFract="0.0074711"
                           y3="0.07411"
                           yFract="0.0083549"
                           z3="26.55213"
                           zFract="0.99688284"/>
                     <atom elementType="Cu"
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                           x3="3.77057"
                           xFract="0.33071744"
                           y3="0.66373"
                           yFract="0.07482658"
                           z3="14.4757"
                           zFract="0.54348095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0168"
                           xFract="0.32644324"
                           y3="2.89809"
                           yFract="0.32672043"
                           z3="14.5927"
                           zFract="0.54787364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.79728"
                           xFract="0.23651953"
                           y3="2.38111"
                           yFract="0.26843793"
                           z3="12.34088"
                           zFract="0.46333049"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.49041"
                           xFract="0.24296607"
                           y3="0.00318"
                           yFract="0.0003585"
                           z3="12.50325"
                           zFract="0.46942657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27579"
                           xFract="0.00341214"
                           y3="2.1492"
                           yFract="0.24229322"
                           z3="12.34944"
                           zFract="0.46365187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.30987"
                           xFract="0.99525461"
                           y3="8.86117"
                           yFract="0.99897702"
                           z3="12.48905"
                           zFract="0.46889344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44438"
                           xFract="0.42012167"
                           y3="3.70883"
                           yFract="0.4181204"
                           z3="10.35212"
                           zFract="0.38866376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10174"
                           xFract="0.41301867"
                           y3="1.50932"
                           yFract="0.17015541"
                           z3="10.46541"
                           zFract="0.39291716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91741"
                           xFract="0.16720922"
                           y3="3.81878"
                           yFract="0.43051577"
                           z3="10.36751"
                           zFract="0.38924157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65875"
                           xFract="0.17325566"
                           y3="1.53145"
                           yFract="0.17265027"
                           z3="10.44164"
                           zFract="0.39202473"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36508"
                           xFract="0.4174176"
                           y3="3.61945"
                           yFract="0.40804401"
                           z3="4.22042"
                           zFract="0.15845299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11497"
                           xFract="0.42207789"
                           y3="1.37152"
                           yFract="0.15462032"
                           z3="4.17688"
                           zFract="0.1568183"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85741"
                           xFract="0.17140171"
                           y3="3.64048"
                           yFract="0.41041486"
                           z3="4.17266"
                           zFract="0.15665987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65168"
                           xFract="0.17538776"
                           y3="1.48138"
                           yFract="0.16700555"
                           z3="4.27738"
                           zFract="0.16059151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32157"
                           xFract="0.08922902"
                           y3="0.70606"
                           yFract="0.07959871"
                           z3="2.23543"
                           zFract="0.0839278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.55143"
                           xFract="0.08400256"
                           y3="2.92896"
                           yFract="0.33020061"
                           z3="2.08673"
                           zFract="0.07834495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.91729"
                           xFract="0.34360753"
                           y3="0.68918"
                           yFract="0.07769572"
                           z3="2.01794"
                           zFract="0.07576227"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.19056"
                           xFract="0.34957683"
                           y3="2.78865"
                           yFract="0.31438255"
                           z3="2.20044"
                           zFract="0.08261412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09056"
                           xFract="0.27000653"
                           y3="2.29501"
                           yFract="0.25873132"
                           z3="0.01217"
                           zFract="0.00045691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63253"
                           xFract="0.25268052"
                           y3="0.0770"
                           yFract="0.00868071"
                           z3="0.0545"
                           zFract="0.00204617"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.35385"
                           xFract="0.005237"
                           y3="2.25203"
                           yFract="0.25388591"
                           z3="0.10493"
                           zFract="0.00393953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53158"
                           xFract="0.08484632"
                           y3="2.87961"
                           yFract="0.32463706"
                           z3="14.55609"
                           zFract="0.54649914"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24462"
                           xFract="0.08405942"
                           y3="0.66449"
                           yFract="0.07491226"
                           z3="14.63042"
                           zFract="0.54928982"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62507"
                           xFract="0.00697414"
                           y3="4.42303"
                           yFract="0.49863678"
                           z3="26.55574"
                           zFract="0.99701837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.30323"
                           xFract="0.33374474"
                           y3="4.99672"
                           yFract="0.56331257"
                           z3="14.73955"
                           zFract="0.55338703"/>
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                           xFract="0.33094606"
                           y3="7.34662"
                           yFract="0.828232"
                           z3="14.67218"
                           zFract="0.55085767"/>
                     <atom elementType="Cu"
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                           zFract="0.47895007"/>
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                           xFract="0.24611435"
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                           zFract="0.47180238"/>
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                           xFract="0.99822558"
                           y3="6.68852"
                           yFract="0.75404013"
                           z3="12.56056"
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                     <atom elementType="Cu"
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                           xFract="0.99022486"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.94873"
                           yFract="0.67063881"
                           z3="4.16074"
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                     <atom elementType="Cu"
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                           y3="5.20008"
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                           z3="2.02456"
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                     <atom elementType="Cu"
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                           y3="7.3982"
                           yFract="0.83404694"
                           z3="1.99722"
                           zFract="0.07498435"/>
                     <atom elementType="Cu"
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                           y3="5.10026"
                           yFract="0.5749853"
                           z3="2.19806"
                           zFract="0.08252476"/>
                     <atom elementType="Cu"
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                           xFract="0.34448812"
                           y3="7.45833"
                           yFract="0.84082579"
                           z3="2.00049"
                           zFract="0.07510712"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.25040081"
                           y3="6.75532"
                           yFract="0.76157092"
                           z3="26.55575"
                           zFract="0.99701875"/>
                     <atom elementType="Cu"
                           id="a61"
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                           xFract="0.24493803"
                           y3="4.52808"
                           yFract="0.51047975"
                           z3="0.09438"
                           zFract="0.00354344"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.06778"
                           xFract="0.98957196"
                           y3="6.81062"
                           yFract="0.76780525"
                           z3="26.50623"
                           zFract="0.99515955"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99366"
                           xFract="0.07850251"
                           y3="7.2566"
                           yFract="0.81808346"
                           z3="14.86274"
                           zFract="0.55801212"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.68438"
                           xFract="0.0718742"
                           y3="5.10645"
                           yFract="0.57568314"
                           z3="14.62048"
                           zFract="0.54891662"/>
                     <atom elementType="Cu"
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                           x3="5.40518"
                           xFract="0.51421"
                           y3="0.23971"
                           yFract="0.02702406"
                           z3="26.61268"
                           zFract="0.99915615"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.84397"
                           xFract="0.82986867"
                           y3="0.59593"
                           yFract="0.06718304"
                           z3="14.61375"
                           zFract="0.54866395"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11305"
                           xFract="0.00629511"
                           y3="0.08413"
                           yFract="0.00948452"
                           z3="26.55129"
                           zFract="0.9968513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.77519"
                           xFract="0.33126433"
                           y3="0.66203"
                           yFract="0.07463492"
                           z3="14.48617"
                           zFract="0.54387404"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02582"
                           xFract="0.32758262"
                           y3="2.8935"
                           yFract="0.32620297"
                           z3="14.59999"
                           zFract="0.54814734"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.78945"
                           xFract="0.23510457"
                           y3="2.39265"
                           yFract="0.26973891"
                           z3="12.35548"
                           zFract="0.46387864"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.48342"
                           xFract="0.24207731"
                           y3="0.00684"
                           yFract="0.00077112"
                           z3="12.5132"
                           zFract="0.46980014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27753"
                           xFract="0.00333682"
                           y3="2.15355"
                           yFract="0.24278362"
                           z3="12.35148"
                           zFract="0.46372846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="15.30651"
                           xFract="0.99450098"
                           y3="8.86872"
                           yFract="0.99982818"
                           z3="12.48842"
                           zFract="0.46886979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44592"
                           xFract="0.42022524"
                           y3="3.70966"
                           yFract="0.41821397"
                           z3="10.35411"
                           zFract="0.38873848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09982"
                           xFract="0.41200599"
                           y3="1.52396"
                           yFract="0.17180587"
                           z3="10.46037"
                           zFract="0.39272794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90999"
                           xFract="0.16621422"
                           y3="3.82358"
                           yFract="0.43105691"
                           z3="10.37784"
                           zFract="0.3896294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65437"
                           xFract="0.17210201"
                           y3="1.54433"
                           yFract="0.17410231"
                           z3="10.43666"
                           zFract="0.39183776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36348"
                           xFract="0.41768978"
                           y3="3.61185"
                           yFract="0.40718721"
                           z3="4.22581"
                           zFract="0.15865535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11444"
                           xFract="0.42173754"
                           y3="1.37664"
                           yFract="0.15519753"
                           z3="4.17382"
                           zFract="0.15670342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86208"
                           xFract="0.17210512"
                           y3="3.63609"
                           yFract="0.40991995"
                           z3="4.17484"
                           zFract="0.15674171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66162"
                           xFract="0.17698053"
                           y3="1.47034"
                           yFract="0.16576094"
                           z3="4.28448"
                           zFract="0.16085808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32153"
                           xFract="0.08927528"
                           y3="0.70517"
                           yFract="0.07949838"
                           z3="2.24227"
                           zFract="0.0841846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53237"
                           xFract="0.08226625"
                           y3="2.92675"
                           yFract="0.32995146"
                           z3="2.0850"
                           zFract="0.07828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.90929"
                           xFract="0.34342848"
                           y3="0.6785"
                           yFract="0.07649169"
                           z3="2.02694"
                           zFract="0.07610017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17735"
                           xFract="0.34833783"
                           y3="2.78775"
                           yFract="0.31428109"
                           z3="2.19618"
                           zFract="0.08245418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08524"
                           xFract="0.26921769"
                           y3="2.29979"
                           yFract="0.2592702"
                           z3="0.01368"
                           zFract="0.00051361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62831"
                           xFract="0.25248778"
                           y3="0.07311"
                           yFract="0.00824216"
                           z3="0.05881"
                           zFract="0.00220798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34798"
                           xFract="0.00355795"
                           y3="2.27165"
                           yFract="0.2560978"
                           z3="0.10595"
                           zFract="0.00397783"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53966"
                           xFract="0.08557826"
                           y3="2.88062"
                           yFract="0.32475093"
                           z3="14.55596"
                           zFract="0.54649426"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24742"
                           xFract="0.08479219"
                           y3="0.65634"
                           yFract="0.07399345"
                           z3="14.64083"
                           zFract="0.54968065"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62372"
                           xFract="0.00661686"
                           y3="4.42703"
                           yFract="0.49908773"
                           z3="26.5500"
                           zFract="0.99680287"/>
                     <atom elementType="Cu"
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                           x3="6.31393"
                           xFract="0.33482887"
                           y3="4.99602"
                           yFract="0.56323365"
                           z3="14.73361"
                           zFract="0.55316402"/>
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                           xFract="0.33075477"
                           y3="7.34312"
                           yFract="0.82783742"
                           z3="14.66567"
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                     <atom elementType="Cu"
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                           xFract="0.99771777"
                           y3="6.7003"
                           yFract="0.75536816"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.12991"
                           yFract="0.91653735"
                           z3="4.24981"
                           zFract="0.15955641"/>
                     <atom elementType="Cu"
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                           zFract="0.15622548"/>
                     <atom elementType="Cu"
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                           y3="5.20253"
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                           z3="2.02595"
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                     <atom elementType="Cu"
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                           y3="7.39845"
                           yFract="0.83407513"
                           z3="1.99536"
                           zFract="0.07491452"/>
                     <atom elementType="Cu"
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                           y3="5.09418"
                           yFract="0.57429986"
                           z3="2.20304"
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                     <atom elementType="Cu"
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                           y3="7.46675"
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                           z3="1.98639"
                           zFract="0.07457775"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.25054473"
                           y3="6.7691"
                           yFract="0.76312443"
                           z3="26.55851"
                           zFract="0.99712237"/>
                     <atom elementType="Cu"
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                           x3="5.11962"
                           xFract="0.24445731"
                           y3="4.53065"
                           yFract="0.51076948"
                           z3="0.08856"
                           zFract="0.00332493"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.06417"
                           xFract="0.98903744"
                           y3="6.81385"
                           yFract="0.76816939"
                           z3="26.50396"
                           zFract="0.99507432"/>
                     <atom elementType="Cu"
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                           x3="4.99304"
                           xFract="0.07851864"
                           y3="7.25524"
                           yFract="0.81793014"
                           z3="14.86369"
                           zFract="0.55804779"/>
                     <atom elementType="Cu"
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                           x3="3.69678"
                           xFract="0.0728216"
                           y3="5.11112"
                           yFract="0.57620962"
                           z3="14.63314"
                           zFract="0.54939194"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.40384"
                           xFract="0.51432775"
                           y3="0.2353"
                           yFract="0.02652689"
                           z3="26.60782"
                           zFract="0.99897368"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.84069"
                           xFract="0.82997063"
                           y3="0.58844"
                           yFract="0.06633865"
                           z3="14.61182"
                           zFract="0.54859149"/>
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               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10681"
                           xFract="0.00512164"
                           y3="0.09414"
                           yFract="0.01061301"
                           z3="26.55086"
                           zFract="0.99683516"/>
                     <atom elementType="Cu"
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                           x3="3.77998"
                           xFract="0.33181767"
                           y3="0.66051"
                           yFract="0.07446357"
                           z3="14.49721"
                           zFract="0.54428853"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.03474"
                           xFract="0.32872351"
                           y3="2.88871"
                           yFract="0.32566296"
                           z3="14.60741"
                           zFract="0.54842592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.78153"
                           xFract="0.23375129"
                           y3="2.40294"
                           yFract="0.27089897"
                           z3="12.3713"
                           zFract="0.46447259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.47657"
                           xFract="0.24122364"
                           y3="0.01012"
                           yFract="0.00114089"
                           z3="12.52318"
                           zFract="0.47017483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27912"
                           xFract="0.00320514"
                           y3="2.15864"
                           yFract="0.24335745"
                           z3="12.35439"
                           zFract="0.46383772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.18225"
                           xFract="0.99378575"
                           y3="0.00593"
                           yFract="0.00066853"
                           z3="12.48834"
                           zFract="0.46886678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4473"
                           xFract="0.42032108"
                           y3="3.71035"
                           yFract="0.41829176"
                           z3="10.35715"
                           zFract="0.38885261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09867"
                           xFract="0.4110899"
                           y3="1.53822"
                           yFract="0.17341349"
                           z3="10.45512"
                           zFract="0.39253083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.90248"
                           xFract="0.16522677"
                           y3="3.82809"
                           yFract="0.43156535"
                           z3="10.38827"
                           zFract="0.39002099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64921"
                           xFract="0.17088179"
                           y3="1.55704"
                           yFract="0.17553519"
                           z3="10.43102"
                           zFract="0.39162601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36165"
                           xFract="0.41790964"
                           y3="3.60478"
                           yFract="0.40639017"
                           z3="4.23131"
                           zFract="0.15886184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11422"
                           xFract="0.42141788"
                           y3="1.38193"
                           yFract="0.15579391"
                           z3="4.17096"
                           zFract="0.15659604"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86663"
                           xFract="0.17277087"
                           y3="3.63216"
                           yFract="0.40947689"
                           z3="4.17689"
                           zFract="0.15681868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6708"
                           xFract="0.17850587"
                           y3="1.45918"
                           yFract="0.1645028"
                           z3="4.29064"
                           zFract="0.16108935"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32172"
                           xFract="0.08932258"
                           y3="0.70466"
                           yFract="0.07944088"
                           z3="2.24835"
                           zFract="0.08441287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.51412"
                           xFract="0.08060509"
                           y3="2.92461"
                           yFract="0.3297102"
                           z3="2.08357"
                           zFract="0.07822631"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.90156"
                           xFract="0.34324084"
                           y3="0.66844"
                           yFract="0.07535757"
                           z3="2.03626"
                           zFract="0.07645009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16395"
                           xFract="0.3470397"
                           y3="2.78757"
                           yFract="0.3142608"
                           z3="2.19127"
                           zFract="0.08226984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07896"
                           xFract="0.26834019"
                           y3="2.30448"
                           yFract="0.25979894"
                           z3="0.01529"
                           zFract="0.00057405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62424"
                           xFract="0.25228827"
                           y3="0.0696"
                           yFract="0.00784646"
                           z3="0.06259"
                           zFract="0.0023499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.34211"
                           xFract="0.00189018"
                           y3="2.29107"
                           yFract="0.25828714"
                           z3="0.10676"
                           zFract="0.00400824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54785"
                           xFract="0.08633954"
                           y3="2.8813"
                           yFract="0.32482759"
                           z3="14.55548"
                           zFract="0.54647624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24997"
                           xFract="0.08551634"
                           y3="0.64791"
                           yFract="0.07304309"
                           z3="14.65089"
                           zFract="0.55005835"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62278"
                           xFract="0.00629059"
                           y3="4.43119"
                           yFract="0.49955671"
                           z3="26.54454"
                           zFract="0.99659787"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.32447"
                           xFract="0.33585848"
                           y3="4.99601"
                           yFract="0.56323253"
                           z3="14.72773"
                           zFract="0.55294326"/>
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                           xFract="0.33056927"
                           y3="7.3395"
                           yFract="0.82742931"
                           z3="14.65946"
                           zFract="0.5503801"/>
                     <atom elementType="Cu"
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                           xFract="0.25721579"
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                           y3="4.37876"
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                           xFract="0.99720118"
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                           yFract="0.7566962"
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                           xFract="0.99006287"
                           y3="4.56592"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="8.1250"
                           yFract="0.91598381"
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                     <atom elementType="Cu"
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                           zFract="0.15624538"/>
                     <atom elementType="Cu"
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                           y3="5.20452"
                           yFract="0.58673921"
                           z3="2.02758"
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                     <atom elementType="Cu"
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                           y3="7.39839"
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                           z3="1.9938"
                           zFract="0.07485595"/>
                     <atom elementType="Cu"
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                           y3="5.08838"
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                           z3="2.20732"
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                     <atom elementType="Cu"
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                           y3="7.47412"
                           yFract="0.8426059"
                           z3="1.97342"
                           zFract="0.0740908"/>
                     <atom elementType="Cu"
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                           xFract="0.25067909"
                           y3="6.78253"
                           yFract="0.76463848"
                           z3="26.56146"
                           zFract="0.99723313"/>
                     <atom elementType="Cu"
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                           x3="5.11685"
                           xFract="0.24404256"
                           y3="4.53321"
                           yFract="0.51105809"
                           z3="0.08233"
                           zFract="0.00309103"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.06151"
                           xFract="0.9886323"
                           y3="6.81643"
                           yFract="0.76846025"
                           z3="26.50188"
                           zFract="0.99499623"/>
                     <atom elementType="Cu"
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                           x3="4.99283"
                           xFract="0.0785607"
                           y3="7.25413"
                           yFract="0.817805"
                           z3="14.86391"
                           zFract="0.55805605"/>
                     <atom elementType="Cu"
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                           x3="3.7099"
                           xFract="0.07384099"
                           y3="5.11576"
                           yFract="0.57673272"
                           z3="14.64563"
                           zFract="0.54986087"/>
                     <atom elementType="Cu"
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                           x3="5.40161"
                           xFract="0.51443528"
                           y3="0.22953"
                           yFract="0.0258764"
                           z3="26.60298"
                           zFract="0.99879197"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.83797"
                           xFract="0.83009965"
                           y3="0.58144"
                           yFract="0.06554949"
                           z3="14.61001"
                           zFract="0.54852354"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10061"
                           xFract="0.0039532"
                           y3="0.10413"
                           yFract="0.01173925"
                           z3="26.55085"
                           zFract="0.99683478"/>
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                           x3="3.78493"
                           xFract="0.33237986"
                           y3="0.65911"
                           yFract="0.07430573"
                           z3="14.50871"
                           zFract="0.54472029"/>
                     <atom elementType="Cu"
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                           x3="5.04354"
                           xFract="0.32986282"
                           y3="2.88374"
                           yFract="0.32510266"
                           z3="14.61492"
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                     <atom elementType="Cu"
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                           x3="3.77362"
                           xFract="0.23247678"
                           y3="2.41185"
                           yFract="0.27190345"
                           z3="12.38817"
                           zFract="0.46510597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46995"
                           xFract="0.24041497"
                           y3="0.0130"
                           yFract="0.00146557"
                           z3="12.5331"
                           zFract="0.47054727"/>
                     <atom elementType="Cu"
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                           x3="1.28054"
                           xFract="0.00301628"
                           y3="2.16445"
                           yFract="0.24401245"
                           z3="12.35816"
                           zFract="0.46397926"/>
                     <atom elementType="Cu"
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                           x3="10.17962"
                           xFract="0.99311466"
                           y3="0.01328"
                           yFract="0.00149714"
                           z3="12.48882"
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                     <atom elementType="Cu"
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                           x3="6.44847"
                           xFract="0.42040262"
                           y3="3.71093"
                           yFract="0.41835714"
                           z3="10.36121"
                           zFract="0.38900504"/>
                     <atom elementType="Cu"
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                           x3="5.09825"
                           xFract="0.41027101"
                           y3="1.55202"
                           yFract="0.17496925"
                           z3="10.4498"
                           zFract="0.3923311"/>
                     <atom elementType="Cu"
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                           x3="3.89502"
                           xFract="0.16425943"
                           y3="3.83233"
                           yFract="0.43204335"
                           z3="10.3987"
                           zFract="0.39041258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64336"
                           xFract="0.16960772"
                           y3="1.56951"
                           yFract="0.17694102"
                           z3="10.42485"
                           zFract="0.39139436"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3596"
                           xFract="0.41807701"
                           y3="3.59826"
                           yFract="0.40565513"
                           z3="4.23684"
                           zFract="0.15906946"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11433"
                           xFract="0.42112648"
                           y3="1.38729"
                           yFract="0.15639818"
                           z3="4.16835"
                           zFract="0.15649805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87097"
                           xFract="0.17338963"
                           y3="3.6287"
                           yFract="0.40908682"
                           z3="4.17879"
                           zFract="0.15689001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67911"
                           xFract="0.17994796"
                           y3="1.44799"
                           yFract="0.16324128"
                           z3="4.29581"
                           zFract="0.16128345"/>
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                           id="a24"
                           x3="1.32214"
                           xFract="0.08937317"
                           y3="0.70449"
                           yFract="0.07942171"
                           z3="2.25364"
                           zFract="0.08461148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.49684"
                           xFract="0.07903298"
                           y3="2.92257"
                           yFract="0.32948022"
                           z3="2.08251"
                           zFract="0.07818651"/>
                     <atom elementType="Cu"
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                           x3="3.89421"
                           xFract="0.3430469"
                           y3="0.65915"
                           yFract="0.07431024"
                           z3="2.04582"
                           zFract="0.07680901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.15044"
                           xFract="0.34568968"
                           y3="2.78812"
                           yFract="0.3143228"
                           z3="2.18577"
                           zFract="0.08206334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07173"
                           xFract="0.26737896"
                           y3="2.30901"
                           yFract="0.26030963"
                           z3="0.01702"
                           zFract="0.00063901"/>
                     <atom elementType="Cu"
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                           x3="2.62034"
                           xFract="0.25207322"
                           y3="0.06666"
                           yFract="0.00751501"
                           z3="0.06576"
                           zFract="0.00246892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.33622"
                           xFract="0.00024187"
                           y3="2.31011"
                           yFract="0.26043364"
                           z3="0.10728"
                           zFract="0.00402776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55606"
                           xFract="0.08712081"
                           y3="2.88166"
                           yFract="0.32486817"
                           z3="14.55471"
                           zFract="0.54644733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25226"
                           xFract="0.08622581"
                           y3="0.63929"
                           yFract="0.0720713"
                           z3="14.66059"
                           zFract="0.55042253"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62225"
                           xFract="0.00599252"
                           y3="4.43556"
                           yFract="0.50004937"
                           z3="26.5394"
                           zFract="0.9964049"/>
                     <atom elementType="Cu"
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                           x3="6.33478"
                           xFract="0.33682787"
                           y3="4.99667"
                           yFract="0.56330693"
                           z3="14.72198"
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                           xFract="0.33039583"
                           y3="7.33577"
                           yFract="0.82700881"
                           z3="14.65359"
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                           xFract="0.25735988"
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                           xFract="0.99667655"
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                           xFract="0.99001231"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="1.99252"
                           zFract="0.0748079"/>
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                           y3="5.08285"
                           yFract="0.57302256"
                           z3="2.21083"
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                           y3="7.48029"
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                           zFract="0.07365378"/>
                     <atom elementType="Cu"
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                           xFract="0.25079781"
                           y3="6.79551"
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                           z3="26.56457"
                           zFract="0.99734989"/>
                     <atom elementType="Cu"
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                           xFract="0.24369097"
                           y3="4.53581"
                           yFract="0.5113512"
                           z3="0.07575"
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                           xFract="0.98835374"
                           y3="6.81841"
                           yFract="0.76868347"
                           z3="26.50002"
                           zFract="0.9949264"/>
                     <atom elementType="Cu"
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                           x3="4.99307"
                           xFract="0.07863092"
                           y3="7.2533"
                           yFract="0.81771143"
                           z3="14.86344"
                           zFract="0.5580384"/>
                     <atom elementType="Cu"
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                           xFract="0.07492573"
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                           yFract="0.57724229"
                           z3="14.65786"
                           zFract="0.55032003"/>
                     <atom elementType="Cu"
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                           xFract="0.51452175"
                           y3="0.22254"
                           yFract="0.02508837"
                           z3="26.59825"
                           zFract="0.99861438"/>
                     <atom elementType="Cu"
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                           x3="8.83584"
                           xFract="0.83025809"
                           y3="0.57494"
                           yFract="0.06481671"
                           z3="14.60839"
                           zFract="0.54846271"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09447"
                           xFract="0.0027923"
                           y3="0.11409"
                           yFract="0.0128621"
                           z3="26.55127"
                           zFract="0.99685055"/>
                     <atom elementType="Cu"
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                           x3="3.79005"
                           xFract="0.33295246"
                           y3="0.65782"
                           yFract="0.0741603"
                           z3="14.5206"
                           zFract="0.54516669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0522"
                           xFract="0.33099636"
                           y3="2.87863"
                           yFract="0.32452658"
                           z3="14.62247"
                           zFract="0.54899134"/>
                     <atom elementType="Cu"
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                           x3="3.76586"
                           xFract="0.23129977"
                           y3="2.41929"
                           yFract="0.27274221"
                           z3="12.40589"
                           zFract="0.46577125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46364"
                           xFract="0.23965855"
                           y3="0.01549"
                           yFract="0.00174629"
                           z3="12.54288"
                           zFract="0.47091445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28178"
                           xFract="0.00277095"
                           y3="2.17095"
                           yFract="0.24474524"
                           z3="12.3628"
                           zFract="0.46415346"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17741"
                           xFract="0.99249135"
                           y3="0.02051"
                           yFract="0.00231222"
                           z3="12.48985"
                           zFract="0.46892348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4494"
                           xFract="0.42046298"
                           y3="3.71147"
                           yFract="0.41841802"
                           z3="10.3662"
                           zFract="0.38919239"/>
                     <atom elementType="Cu"
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                           x3="5.09848"
                           xFract="0.40954433"
                           y3="1.56531"
                           yFract="0.17646752"
                           z3="10.44451"
                           zFract="0.39213249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88773"
                           xFract="0.16332335"
                           y3="3.83631"
                           yFract="0.43249204"
                           z3="10.40907"
                           zFract="0.39080191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63691"
                           xFract="0.16829425"
                           y3="1.58164"
                           yFract="0.17830851"
                           z3="10.41831"
                           zFract="0.39114882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.35738"
                           xFract="0.41819679"
                           y3="3.59229"
                           yFract="0.40498209"
                           z3="4.2423"
                           zFract="0.15927446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11478"
                           xFract="0.42087054"
                           y3="1.39261"
                           yFract="0.15699793"
                           z3="4.16602"
                           zFract="0.15641057"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87497"
                           xFract="0.1739487"
                           y3="3.62571"
                           yFract="0.40874974"
                           z3="4.18052"
                           zFract="0.15695497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68648"
                           xFract="0.1812932"
                           y3="1.43689"
                           yFract="0.1619899"
                           z3="4.29993"
                           zFract="0.16143814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32281"
                           xFract="0.089429"
                           y3="0.70466"
                           yFract="0.07944088"
                           z3="2.25811"
                           zFract="0.0847793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48069"
                           xFract="0.07756501"
                           y3="2.92064"
                           yFract="0.32926264"
                           z3="2.08189"
                           zFract="0.07816324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88733"
                           xFract="0.34284699"
                           y3="0.65078"
                           yFract="0.07336664"
                           z3="2.05554"
                           zFract="0.07717394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1369"
                           xFract="0.34429728"
                           y3="2.78937"
                           yFract="0.31446372"
                           z3="2.17971"
                           zFract="0.08183583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06357"
                           xFract="0.26633933"
                           y3="2.31332"
                           yFract="0.26079553"
                           z3="0.01883"
                           zFract="0.00070696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6166"
                           xFract="0.25183208"
                           y3="0.06446"
                           yFract="0.00726699"
                           z3="0.06824"
                           zFract="0.00256203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.5728"
                           xFract="0.99862289"
                           y3="2.32862"
                           yFract="0.2625204"
                           z3="0.10743"
                           zFract="0.00403339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5642"
                           xFract="0.0879116"
                           y3="2.88173"
                           yFract="0.32487606"
                           z3="14.55371"
                           zFract="0.54640979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25427"
                           xFract="0.08691414"
                           y3="0.63056"
                           yFract="0.07108711"
                           z3="14.66989"
                           zFract="0.55077169"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6221"
                           xFract="0.00571745"
                           y3="4.44018"
                           yFract="0.50057021"
                           z3="26.5346"
                           zFract="0.99622468"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.34482"
                           xFract="0.33773426"
                           y3="4.99798"
                           yFract="0.56345462"
                           z3="14.71639"
                           zFract="0.5525175"/>
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                           xFract="0.33024267"
                           y3="7.33194"
                           yFract="0.82657703"
                           z3="14.64811"
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                     <atom elementType="Cu"
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                           xFract="0.99614661"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.58704021"
                           z3="2.03152"
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                     <atom elementType="Cu"
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                           y3="7.39733"
                           yFract="0.83394886"
                           z3="1.99155"
                           zFract="0.07477148"/>
                     <atom elementType="Cu"
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                           y3="5.0776"
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                           z3="2.21351"
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                     <atom elementType="Cu"
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                           y3="7.4851"
                           yFract="0.84384374"
                           z3="1.95167"
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                     <atom elementType="Cu"
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                           xFract="0.2508941"
                           y3="6.80797"
                           yFract="0.7675065"
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                           zFract="0.99747003"/>
                     <atom elementType="Cu"
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                           xFract="0.2434024"
                           y3="4.53847"
                           yFract="0.51165108"
                           z3="0.06886"
                           zFract="0.0025853"/>
                     <atom elementType="Cu"
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                           x3="14.05897"
                           xFract="0.98819266"
                           y3="6.81983"
                           yFract="0.76884355"
                           z3="26.49839"
                           zFract="0.9948652"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99379"
                           xFract="0.07873166"
                           y3="7.25276"
                           yFract="0.81765055"
                           z3="14.86229"
                           zFract="0.55799523"/>
                     <atom elementType="Cu"
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                           x3="3.73781"
                           xFract="0.07606819"
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                           yFract="0.57772818"
                           z3="14.66979"
                           zFract="0.55076794"/>
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                           x3="5.39438"
                           xFract="0.5145783"
                           y3="0.21447"
                           yFract="0.02417859"
                           z3="26.5937"
                           zFract="0.99844356"/>
                     <atom elementType="Cu"
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                           x3="8.83434"
                           xFract="0.83044759"
                           y3="0.56898"
                           yFract="0.0641448"
                           z3="14.60699"
                           zFract="0.54841015"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08837"
                           xFract="0.00163926"
                           y3="0.12398"
                           yFract="0.01397707"
                           z3="26.55212"
                           zFract="0.99688246"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.79531"
                           xFract="0.33353534"
                           y3="0.65659"
                           yFract="0.07402164"
                           z3="14.53279"
                           zFract="0.54562436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06071"
                           xFract="0.3321209"
                           y3="2.87342"
                           yFract="0.32393922"
                           z3="14.63004"
                           zFract="0.54927555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75836"
                           xFract="0.23023495"
                           y3="2.42519"
                           yFract="0.27340736"
                           z3="12.42425"
                           zFract="0.46646057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.4577"
                           xFract="0.23895967"
                           y3="0.0176"
                           yFract="0.00198416"
                           z3="12.55245"
                           zFract="0.47127375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28282"
                           xFract="0.00247002"
                           y3="2.17809"
                           yFract="0.24555018"
                           z3="12.36828"
                           zFract="0.46435921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17565"
                           xFract="0.99191874"
                           y3="0.02762"
                           yFract="0.00311378"
                           z3="12.49144"
                           zFract="0.46898317"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.45007"
                           xFract="0.42049739"
                           y3="3.71202"
                           yFract="0.41848003"
                           z3="10.37208"
                           zFract="0.38941315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.0993"
                           xFract="0.40890739"
                           y3="1.57803"
                           yFract="0.17790153"
                           z3="10.43938"
                           zFract="0.39193988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88073"
                           xFract="0.1624291"
                           y3="3.84005"
                           yFract="0.43291368"
                           z3="10.41929"
                           zFract="0.39118562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62998"
                           xFract="0.16695645"
                           y3="1.59337"
                           yFract="0.17963091"
                           z3="10.41153"
                           zFract="0.39089427"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.35502"
                           xFract="0.41827189"
                           y3="3.58687"
                           yFract="0.40437106"
                           z3="4.24759"
                           zFract="0.15947307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11558"
                           xFract="0.42065553"
                           y3="1.39781"
                           yFract="0.15758416"
                           z3="4.16398"
                           zFract="0.15633398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87856"
                           xFract="0.17444125"
                           y3="3.62319"
                           yFract="0.40846565"
                           z3="4.18204"
                           zFract="0.15701203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69284"
                           xFract="0.18253081"
                           y3="1.42595"
                           yFract="0.16075657"
                           z3="4.30299"
                           zFract="0.16155302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32374"
                           xFract="0.08949331"
                           y3="0.70513"
                           yFract="0.07949387"
                           z3="2.26173"
                           zFract="0.08491521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.46581"
                           xFract="0.07621482"
                           y3="2.91882"
                           yFract="0.32905746"
                           z3="2.08177"
                           zFract="0.07815873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88098"
                           xFract="0.34264077"
                           y3="0.64344"
                           yFract="0.07253915"
                           z3="2.06536"
                           zFract="0.07754263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12338"
                           xFract="0.34286737"
                           y3="2.79132"
                           yFract="0.31468356"
                           z3="2.17316"
                           zFract="0.08158991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05449"
                           xFract="0.26522622"
                           y3="2.31734"
                           yFract="0.26124873"
                           z3="0.02071"
                           zFract="0.00077754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61305"
                           xFract="0.25155877"
                           y3="0.06316"
                           yFract="0.00712044"
                           z3="0.0700"
                           zFract="0.00262811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.5669"
                           xFract="0.99704237"
                           y3="2.34644"
                           yFract="0.26452936"
                           z3="0.10716"
                           zFract="0.00402325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57218"
                           xFract="0.08870085"
                           y3="2.88155"
                           yFract="0.32485577"
                           z3="14.55255"
                           zFract="0.54636624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25598"
                           xFract="0.08757488"
                           y3="0.6218"
                           yFract="0.07009954"
                           z3="14.67879"
                           zFract="0.55110584"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62234"
                           xFract="0.00546355"
                           y3="4.4451"
                           yFract="0.50112488"
                           z3="26.53016"
                           zFract="0.99605799"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.35456"
                           xFract="0.33857697"
                           y3="4.9999"
                           yFract="0.56367107"
                           z3="14.71101"
                           zFract="0.55231552"/>
                     <atom elementType="Cu"
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                           xFract="0.3301176"
                           y3="7.32801"
                           yFract="0.82613397"
                           z3="14.64308"
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                     <atom elementType="Cu"
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                           xFract="0.25729562"
                           y3="6.48706"
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                           xFract="0.9956125"
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                           zFract="0.47297564"/>
                     <atom elementType="Cu"
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                           xFract="0.98996773"
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                           z3="12.44263"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.39629"
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                           z3="1.99087"
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                     <atom elementType="Cu"
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                           y3="5.07261"
                           yFract="0.57186814"
                           z3="2.21531"
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                     <atom elementType="Cu"
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                           y3="7.48844"
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                           z3="1.94325"
                           zFract="0.07295809"/>
                     <atom elementType="Cu"
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                           xFract="0.25096228"
                           y3="6.81982"
                           yFract="0.76884242"
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                     <atom elementType="Cu"
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                           xFract="0.24317401"
                           y3="4.54124"
                           yFract="0.51196336"
                           z3="0.06171"
                           zFract="0.00231686"/>
                     <atom elementType="Cu"
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                           x3="14.05899"
                           xFract="0.98814445"
                           y3="6.82072"
                           yFract="0.76894389"
                           z3="26.49702"
                           zFract="0.99481377"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="4.99501"
                           xFract="0.0788643"
                           y3="7.25252"
                           yFract="0.81762349"
                           z3="14.86051"
                           zFract="0.5579284"/>
                     <atom elementType="Cu"
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                           xFract="0.07726271"
                           y3="5.1286"
                           yFract="0.57818025"
                           z3="14.68135"
                           zFract="0.55120195"/>
                     <atom elementType="Cu"
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                           xFract="0.51459647"
                           y3="0.20547"
                           yFract="0.02316396"
                           z3="26.58939"
                           zFract="0.99828174"/>
                     <atom elementType="Cu"
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                           x3="8.8335"
                           xFract="0.8306711"
                           y3="0.56356"
                           yFract="0.06353376"
                           z3="14.60589"
                           zFract="0.54836885"/>
                     <atom elementType="Cu"
                           id="a67"
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               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.08235"
                           xFract="0.00049854"
                           y3="0.13379"
                           yFract="0.01508301"
                           z3="26.55343"
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                     <atom elementType="Cu"
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                           x3="3.80071"
                           xFract="0.33413076"
                           y3="0.65538"
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                           z3="14.54522"
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                           x3="5.06907"
                           xFract="0.3332336"
                           y3="2.86816"
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                           z3="14.63759"
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                     <atom elementType="Cu"
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                           xFract="0.22930035"
                           y3="2.42949"
                           yFract="0.27389212"
                           z3="12.44306"
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                     <atom elementType="Cu"
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                           xFract="0.23832518"
                           y3="0.01933"
                           yFract="0.0021792"
                           z3="12.56175"
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                     <atom elementType="Cu"
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                           x3="1.28366"
                           xFract="0.00211574"
                           y3="2.18583"
                           yFract="0.24642276"
                           z3="12.37458"
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                     <atom elementType="Cu"
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                           x3="10.17438"
                           xFract="0.99140074"
                           y3="0.03461"
                           yFract="0.00390181"
                           z3="12.49356"
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                     <atom elementType="Cu"
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                           xFract="0.42049995"
                           y3="3.71265"
                           yFract="0.41855105"
                           z3="10.37877"
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                     <atom elementType="Cu"
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                           xFract="0.40835713"
                           y3="1.59013"
                           yFract="0.17926564"
                           z3="10.43451"
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                           xFract="0.16158548"
                           y3="3.84355"
                           yFract="0.43330825"
                           z3="10.42933"
                           zFract="0.39156256"/>
                     <atom elementType="Cu"
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                           x3="2.62266"
                           xFract="0.1656082"
                           y3="1.60461"
                           yFract="0.18089807"
                           z3="10.40466"
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                           xFract="0.08333322"
                           y3="0.73919"
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                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.41830874"
                           y3="3.58199"
                           yFract="0.4038209"
                           z3="4.25262"
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                     <atom elementType="Cu"
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                           x3="5.11671"
                           xFract="0.42048401"
                           y3="1.40281"
                           yFract="0.15814785"
                           z3="4.16227"
                           zFract="0.15626978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88165"
                           xFract="0.17485962"
                           y3="3.62112"
                           yFract="0.40823228"
                           z3="4.18336"
                           zFract="0.15706159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69812"
                           xFract="0.18364776"
                           y3="1.41528"
                           yFract="0.15955367"
                           z3="4.30498"
                           zFract="0.16162774"/>
                     <atom elementType="Cu"
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                           x3="1.32495"
                           xFract="0.08957029"
                           y3="0.70586"
                           yFract="0.07957616"
                           z3="2.2645"
                           zFract="0.08501921"/>
                     <atom elementType="Cu"
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                           x3="2.45233"
                           xFract="0.07499456"
                           y3="2.91712"
                           yFract="0.32886581"
                           z3="2.08222"
                           zFract="0.07817563"/>
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                           x3="3.87524"
                           xFract="0.34243097"
                           y3="0.63722"
                           yFract="0.07183793"
                           z3="2.07521"
                           zFract="0.07791244"/>
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                           id="a27"
                           x3="5.10997"
                           xFract="0.34141043"
                           y3="2.79394"
                           yFract="0.31497893"
                           z3="2.16618"
                           zFract="0.08132785"/>
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                           x3="4.04452"
                           xFract="0.26404483"
                           y3="2.32103"
                           yFract="0.26166473"
                           z3="0.02264"
                           zFract="0.00085"/>
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                           x3="2.60969"
                           xFract="0.25124481"
                           y3="0.06291"
                           yFract="0.00709225"
                           z3="0.0710"
                           zFract="0.00266565"/>
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                           id="a30"
                           x3="11.56099"
                           xFract="0.99550541"
                           y3="2.36347"
                           yFract="0.26644926"
                           z3="0.1064"
                           zFract="0.00399472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57991"
                           xFract="0.08947754"
                           y3="2.88116"
                           yFract="0.3248118"
                           z3="14.55132"
                           zFract="0.54632006"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25739"
                           xFract="0.08820464"
                           y3="0.61307"
                           yFract="0.06911535"
                           z3="14.68728"
                           zFract="0.55142459"/>
                     <atom elementType="Cu"
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                           x3="2.62293"
                           xFract="0.00522466"
                           y3="4.45036"
                           yFract="0.50171787"
                           z3="26.52612"
                           zFract="0.99590631"/>
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                           xFract="0.33935673"
                           y3="5.0024"
                           yFract="0.56395291"
                           z3="14.70586"
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                           y3="7.32398"
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                     <atom elementType="Cu"
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                           yFract="0.83367717"
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                     <atom elementType="Cu"
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                           xFract="0.83092984"
                           y3="0.55871"
                           yFract="0.06298699"
                           z3="14.60514"
                           zFract="0.54834069"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           x3="10.31886"
                           xFract="0.9993682"
                           y3="0.14351"
                           yFract="0.01617881"
                           z3="26.55517"
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                           xFract="0.33473749"
                           y3="0.65416"
                           yFract="0.07374769"
                           z3="14.55784"
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                           xFract="0.33433238"
                           y3="2.86287"
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                           z3="14.6451"
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                     <atom elementType="Cu"
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                           y3="2.43217"
                           yFract="0.27419426"
                           z3="12.46214"
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                     <atom elementType="Cu"
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                           xFract="0.23775922"
                           y3="0.02071"
                           yFract="0.00233477"
                           z3="12.57072"
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                     <atom elementType="Cu"
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                           x3="1.28429"
                           xFract="0.00170996"
                           y3="2.19412"
                           yFract="0.24735734"
                           z3="12.38167"
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                     <atom elementType="Cu"
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                           x3="10.17362"
                           xFract="0.99093985"
                           y3="0.04147"
                           yFract="0.00467518"
                           z3="12.49621"
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                     <atom elementType="Cu"
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                           x3="6.45057"
                           xFract="0.42046729"
                           y3="3.71342"
                           yFract="0.41863786"
                           z3="10.38619"
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                     <atom elementType="Cu"
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                           xFract="0.40788704"
                           y3="1.60157"
                           yFract="0.18055535"
                           z3="10.42999"
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                           x3="3.86797"
                           xFract="0.16080169"
                           y3="3.84682"
                           yFract="0.4336769"
                           z3="10.43915"
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                     <atom elementType="Cu"
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                           xFract="0.16426249"
                           y3="1.61532"
                           yFract="0.18210547"
                           z3="10.39784"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
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                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
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                           z3="8.36295"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.25000011"
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.41831377"
                           y3="3.57764"
                           yFract="0.4033305"
                           z3="4.25732"
                           zFract="0.15983837"/>
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                           x3="5.11818"
                           xFract="0.42036147"
                           y3="1.40753"
                           yFract="0.15867996"
                           z3="4.16089"
                           zFract="0.15621797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88417"
                           xFract="0.17519697"
                           y3="3.6195"
                           yFract="0.40804965"
                           z3="4.18445"
                           zFract="0.15710251"/>
                     <atom elementType="Cu"
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                           xFract="0.18463717"
                           y3="1.40495"
                           yFract="0.1583891"
                           z3="4.30589"
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                           id="a24"
                           x3="1.32644"
                           xFract="0.08966109"
                           y3="0.70683"
                           yFract="0.07968552"
                           z3="2.2664"
                           zFract="0.08509055"/>
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                           id="a25"
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                           xFract="0.07391594"
                           y3="2.91554"
                           yFract="0.32868768"
                           z3="2.08327"
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                           x3="3.87014"
                           xFract="0.34221657"
                           y3="0.63219"
                           yFract="0.07127087"
                           z3="2.08503"
                           zFract="0.07828113"/>
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                           x3="5.09673"
                           xFract="0.33993288"
                           y3="2.79722"
                           yFract="0.31534871"
                           z3="2.15883"
                           zFract="0.0810519"/>
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                           xFract="0.26279893"
                           y3="2.32434"
                           yFract="0.26203788"
                           z3="0.0246"
                           zFract="0.00092359"/>
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                           xFract="0.2508871"
                           y3="0.0638"
                           yFract="0.00719259"
                           z3="0.07123"
                           zFract="0.00267429"/>
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                           id="a30"
                           x3="11.55508"
                           xFract="0.99401862"
                           y3="2.37961"
                           yFract="0.26826883"
                           z3="0.10508"
                           zFract="0.00394516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58729"
                           xFract="0.09022963"
                           y3="2.8806"
                           yFract="0.32474867"
                           z3="14.55013"
                           zFract="0.54627538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2585"
                           xFract="0.08879834"
                           y3="0.60446"
                           yFract="0.06814469"
                           z3="14.69538"
                           zFract="0.5517287"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62385"
                           xFract="0.00499713"
                           y3="4.45599"
                           yFract="0.50235258"
                           z3="26.52249"
                           zFract="0.99577002"/>
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                           xFract="0.34007536"
                           y3="5.00543"
                           yFract="0.5642945"
                           z3="14.70095"
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                           y3="7.31986"
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                     <atom elementType="Cu"
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                           yFract="0.76899011"
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                     <atom elementType="Cu"
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                           yFract="0.02089796"
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                           y3="0.55444"
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                           z3="14.60479"
                           zFract="0.54832755"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.31296"
                           xFract="0.9982499"
                           y3="0.15313"
                           yFract="0.01726334"
                           z3="26.55736"
                           zFract="0.99707919"/>
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                           x3="3.81182"
                           xFract="0.33535638"
                           y3="0.65288"
                           yFract="0.07360339"
                           z3="14.57056"
                           zFract="0.54704241"/>
                     <atom elementType="Cu"
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                           x3="5.0853"
                           xFract="0.33541343"
                           y3="2.8576"
                           yFract="0.32215573"
                           z3="14.65252"
                           zFract="0.55011955"/>
                     <atom elementType="Cu"
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                           x3="3.73882"
                           xFract="0.22787457"
                           y3="2.43322"
                           yFract="0.27431263"
                           z3="12.48128"
                           zFract="0.46860172"/>
                     <atom elementType="Cu"
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                           x3="2.44275"
                           xFract="0.23726501"
                           y3="0.02177"
                           yFract="0.00245427"
                           z3="12.57932"
                           zFract="0.47228257"/>
                     <atom elementType="Cu"
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                           x3="1.2847"
                           xFract="0.00125564"
                           y3="2.20289"
                           yFract="0.24834604"
                           z3="12.38952"
                           zFract="0.46515665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17337"
                           xFract="0.99053495"
                           y3="0.04822"
                           yFract="0.00543615"
                           z3="12.49936"
                           zFract="0.46928052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.45038"
                           xFract="0.4203935"
                           y3="3.7144"
                           yFract="0.41874834"
                           z3="10.39425"
                           zFract="0.39024551"/>
                     <atom elementType="Cu"
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                           x3="5.1046"
                           xFract="0.40749085"
                           y3="1.61234"
                           yFract="0.18176952"
                           z3="10.42589"
                           zFract="0.39143341"/>
                     <atom elementType="Cu"
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                           x3="3.86235"
                           xFract="0.16008051"
                           y3="3.84988"
                           yFract="0.43402188"
                           z3="10.44871"
                           zFract="0.39229017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60728"
                           xFract="0.16293415"
                           y3="1.62541"
                           yFract="0.18324298"
                           z3="10.39121"
                           zFract="0.39013137"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3477"
                           xFract="0.41829451"
                           y3="3.57379"
                           yFract="0.40289646"
                           z3="4.2616"
                           zFract="0.15999906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11997"
                           xFract="0.42028934"
                           y3="1.41191"
                           yFract="0.15917375"
                           z3="4.15984"
                           zFract="0.15617855"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88605"
                           xFract="0.17544816"
                           y3="3.6183"
                           yFract="0.40791437"
                           z3="4.1853"
                           zFract="0.15713443"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70532"
                           xFract="0.18549274"
                           y3="1.39502"
                           yFract="0.15726963"
                           z3="4.30575"
                           zFract="0.16165665"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32819"
                           xFract="0.08976656"
                           y3="0.70799"
                           yFract="0.07981629"
                           z3="2.26744"
                           zFract="0.08512959"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.43001"
                           xFract="0.07298733"
                           y3="2.91407"
                           yFract="0.32852196"
                           z3="2.08495"
                           zFract="0.07827812"/>
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                           id="a26"
                           x3="3.86573"
                           xFract="0.3420019"
                           y3="0.62836"
                           yFract="0.07083909"
                           z3="2.09475"
                           zFract="0.07864606"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08372"
                           xFract="0.33844228"
                           y3="2.80113"
                           yFract="0.3157895"
                           z3="2.15117"
                           zFract="0.08076431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02197"
                           xFract="0.26149316"
                           y3="2.32724"
                           yFract="0.26236482"
                           z3="0.02656"
                           zFract="0.00099718"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60361"
                           xFract="0.25048098"
                           y3="0.06593"
                           yFract="0.00743272"
                           z3="0.07069"
                           zFract="0.00265401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54918"
                           xFract="0.99258748"
                           y3="2.39478"
                           yFract="0.26997904"
                           z3="0.10316"
                           zFract="0.00387308"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59426"
                           xFract="0.0909479"
                           y3="2.87993"
                           yFract="0.32467314"
                           z3="14.54907"
                           zFract="0.54623558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25929"
                           xFract="0.08935066"
                           y3="0.59603"
                           yFract="0.06719432"
                           z3="14.70307"
                           zFract="0.55201741"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62506"
                           xFract="0.0047748"
                           y3="4.46203"
                           yFract="0.50303351"
                           z3="26.51929"
                           zFract="0.99564988"/>
                     <atom elementType="Cu"
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                           xFract="0.34073416"
                           y3="5.00895"
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                           z3="14.69632"
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                           xFract="0.32996994"
                           y3="7.31563"
                           yFract="0.82473829"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="1.92923"
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                     <atom elementType="Cu"
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                           yFract="0.76894614"
                           z3="26.49468"
                           zFract="0.99472591"/>
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                           xFract="0.07946123"
                           y3="7.25376"
                           yFract="0.81776329"
                           z3="14.85171"
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                           yFract="0.57924223"
                           z3="14.71347"
                           zFract="0.55240787"/>
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                           y3="0.1746"
                           yFract="0.01968379"
                           z3="26.57844"
                           zFract="0.99787063"/>
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                           xFract="0.83155776"
                           y3="0.55074"
                           yFract="0.06208848"
                           z3="14.6049"
                           zFract="0.54833168"/>
                     <atom elementType="Cu"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.30713"
                           xFract="0.99714464"
                           y3="0.16264"
                           yFract="0.01833546"
                           z3="26.55999"
                           zFract="0.99717794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.8175"
                           xFract="0.33598703"
                           y3="0.65153"
                           yFract="0.07345119"
                           z3="14.58335"
                           zFract="0.5475226"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.0932"
                           xFract="0.3364801"
                           y3="2.85236"
                           yFract="0.32156499"
                           z3="14.65984"
                           zFract="0.55039437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73373"
                           xFract="0.22740919"
                           y3="2.43266"
                           yFract="0.2742495"
                           z3="12.5003"
                           zFract="0.46931581"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43888"
                           xFract="0.23684377"
                           y3="0.02254"
                           yFract="0.00254108"
                           z3="12.58752"
                           zFract="0.47259043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28489"
                           xFract="0.0007556"
                           y3="2.21209"
                           yFract="0.24938322"
                           z3="12.39809"
                           zFract="0.46547841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17364"
                           xFract="0.99018703"
                           y3="0.05486"
                           yFract="0.00618472"
                           z3="12.50299"
                           zFract="0.46941681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44989"
                           xFract="0.42027463"
                           y3="3.71566"
                           yFract="0.41889039"
                           z3="10.40289"
                           zFract="0.39056989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10707"
                           xFract="0.40716493"
                           y3="1.6224"
                           yFract="0.18290365"
                           z3="10.42229"
                           zFract="0.39129825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.85733"
                           xFract="0.15943087"
                           y3="3.85271"
                           yFract="0.43434092"
                           z3="10.45801"
                           zFract="0.39263934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59942"
                           xFract="0.16163521"
                           y3="1.63484"
                           yFract="0.18430609"
                           z3="10.38488"
                           zFract="0.38989372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.34538"
                           xFract="0.4182574"
                           y3="3.57043"
                           yFract="0.40251767"
                           z3="4.2654"
                           zFract="0.16014173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12206"
                           xFract="0.42026849"
                           y3="1.4159"
                           yFract="0.15962357"
                           z3="4.15914"
                           zFract="0.15615227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88723"
                           xFract="0.17560903"
                           y3="3.61749"
                           yFract="0.40782305"
                           z3="4.18591"
                           zFract="0.15715733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7072"
                           xFract="0.1862084"
                           y3="1.38558"
                           yFract="0.1562054"
                           z3="4.30457"
                           zFract="0.16161234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3302"
                           xFract="0.08988896"
                           y3="0.7093"
                           yFract="0.07996398"
                           z3="2.26762"
                           zFract="0.08513635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42134"
                           xFract="0.07221695"
                           y3="2.91272"
                           yFract="0.32836977"
                           z3="2.08727"
                           zFract="0.07836522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.86202"
                           xFract="0.34178794"
                           y3="0.62573"
                           yFract="0.07054259"
                           z3="2.10431"
                           zFract="0.07900498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.0710"
                           xFract="0.33694561"
                           y3="2.80565"
                           yFract="0.31629907"
                           z3="2.14328"
                           zFract="0.08046808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00944"
                           xFract="0.26013003"
                           y3="2.32972"
                           yFract="0.26264441"
                           z3="0.0285"
                           zFract="0.00107001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60094"
                           xFract="0.25002695"
                           y3="0.06936"
                           yFract="0.0078194"
                           z3="0.0694"
                           zFract="0.00260558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.54331"
                           xFract="0.99121677"
                           y3="2.40893"
                           yFract="0.27157426"
                           z3="0.10059"
                           zFract="0.00377659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60072"
                           xFract="0.09162088"
                           y3="2.87918"
                           yFract="0.32458859"
                           z3="14.54826"
                           zFract="0.54620517"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25977"
                           xFract="0.0898603"
                           y3="0.58782"
                           yFract="0.06626875"
                           z3="14.71038"
                           zFract="0.55229186"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62654"
                           xFract="0.00455403"
                           y3="4.46851"
                           yFract="0.50376404"
                           z3="26.51655"
                           zFract="0.99554701"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.39034"
                           xFract="0.34133748"
                           y3="5.0129"
                           yFract="0.56513664"
                           z3="14.69195"
                           zFract="0.55159992"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.60138"
                           xFract="0.33001721"
                           y3="7.31131"
                           yFract="0.82425127"
                           z3="14.62809"
                           zFract="0.54920234"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.37641"
                           xFract="0.25582137"
                           y3="6.50587"
                           yFract="0.73344881"
                           z3="12.74544"
                           zFract="0.47851944"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.08537"
                           xFract="0.24630377"
                           y3="4.43857"
                           yFract="0.50038871"
                           z3="12.58768"
                           zFract="0.47259644"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.09394"
                           xFract="0.99346477"
                           y3="6.78687"
                           yFract="0.76512776"
                           z3="12.6239"
                           zFract="0.4739563"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.76254"
                           xFract="0.99003012"
                           y3="4.54175"
                           yFract="0.51202086"
                           z3="12.48502"
                           zFract="0.46874214"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.88784"
                           xFract="0.40358813"
                           y3="8.23434"
                           yFract="0.92831041"
                           z3="10.42341"
                           zFract="0.3913403"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.62808"
                           xFract="0.4070684"
                           y3="5.99063"
                           yFract="0.67536247"
                           z3="10.57666"
                           zFract="0.39709397"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.47142"
                           xFract="0.1713024"
                           y3="8.16984"
                           yFract="0.92103891"
                           z3="10.42456"
                           zFract="0.39138348"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.23611"
                           xFract="0.16981768"
                           y3="6.05656"
                           yFract="0.68279519"
                           z3="10.39319"
                           zFract="0.39020571"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.00618"
                           xFract="0.42356001"
                           y3="8.0850"
                           yFract="0.91147435"
                           z3="4.17444"
                           zFract="0.1567267"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.67081"
                           xFract="0.42259393"
                           y3="5.78921"
                           yFract="0.65265509"
                           z3="4.13138"
                           zFract="0.15511003"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.42118"
                           xFract="0.1715663"
                           y3="8.07814"
                           yFract="0.91070098"
                           z3="4.26541"
                           zFract="0.16014211"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.11465"
                           xFract="0.16928078"
                           y3="5.85571"
                           yFract="0.66015207"
                           z3="4.17032"
                           zFract="0.15657201"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.92748"
                           xFract="0.08994143"
                           y3="5.20699"
                           yFract="0.58701767"
                           z3="2.04416"
                           zFract="0.07674669"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.24204"
                           xFract="0.09529668"
                           y3="7.38887"
                           yFract="0.83299511"
                           z3="1.99126"
                           zFract="0.07476059"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.40799"
                           xFract="0.34067237"
                           y3="5.05527"
                           yFract="0.56991329"
                           z3="2.21302"
                           zFract="0.08308643"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.82172"
                           xFract="0.34169671"
                           y3="7.48575"
                           yFract="0.84391702"
                           z3="1.92849"
                           zFract="0.07240393"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.52997"
                           xFract="0.25087189"
                           y3="6.85965"
                           yFract="0.77333272"
                           z3="26.58329"
                           zFract="0.99805272"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.11579"
                           xFract="0.24277788"
                           y3="4.55381"
                           yFract="0.51338046"
                           z3="0.03154"
                           zFract="0.00118415"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.06618"
                           xFract="0.98888532"
                           y3="6.82003"
                           yFract="0.7688661"
                           z3="26.49455"
                           zFract="0.99472103"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.00522"
                           xFract="0.07972922"
                           y3="7.25486"
                           yFract="0.8178873"
                           z3="14.84774"
                           zFract="0.55744896"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.81225"
                           xFract="0.08246338"
                           y3="5.14007"
                           yFract="0.57947334"
                           z3="14.72324"
                           zFract="0.55277468"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.35991"
                           xFract="0.51408204"
                           y3="0.16357"
                           yFract="0.0184403"
                           z3="26.57557"
                           zFract="0.99776288"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.83718"
                           xFract="0.83192833"
                           y3="0.54763"
                           yFract="0.06173787"
                           z3="14.60551"
                           zFract="0.54835459"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.30247"
                           xFract="0.85002066"
                           y3="2.76462"
                           yFract="0.3116735"
                           z3="14.53173"
                           zFract="0.54558456"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.93037"
                           xFract="0.74388057"
                           y3="2.27105"
                           yFract="0.25603016"
                           z3="12.58887"
                           zFract="0.47264112"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.64192"
                           xFract="0.74090372"
                           y3="0.0922"
                           yFract="0.0103943"
                           z3="12.62005"
                           zFract="0.47381175"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.38151"
                           xFract="0.49264538"
                           y3="2.31333"
                           yFract="0.26079666"
                           z3="12.55041"
                           zFract="0.47119716"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="10.1669"
                           xFract="0.49521339"
                           y3="8.82426"
                           yFract="0.99481591"
                           z3="12.53545"
                           zFract="0.4706355"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.6350"
                           xFract="0.91691395"
                           y3="3.88591"
                           yFract="0.43808377"
                           z3="10.36355"
                           zFract="0.38909289"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.32613"
                           xFract="0.92146685"
                           y3="1.53811"
                           yFract="0.17340109"
                           z3="10.42648"
                           zFract="0.39145556"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.94457"
                           xFract="0.65617696"
                           y3="3.85155"
                           yFract="0.43421015"
                           z3="10.42848"
                           zFract="0.39153065"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.7996"
                           xFract="0.67435311"
                           y3="1.54595"
                           yFract="0.17428494"
                           z3="10.3920"
                           zFract="0.39016103"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
                           xFract="0.50000021"
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                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.34324"
                           xFract="0.41821081"
                           y3="3.56755"
                           yFract="0.40219299"
                           z3="4.26865"
                           zFract="0.16026375"/>
                     <atom elementType="Cu"
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                           xFract="0.4203009"
                           y3="1.41943"
                           yFract="0.16002153"
                           z3="4.15878"
                           zFract="0.15613875"/>
                     <atom elementType="Cu"
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                           x3="3.88768"
                           xFract="0.1756772"
                           y3="3.61706"
                           yFract="0.40777457"
                           z3="4.18629"
                           zFract="0.1571716"/>
                     <atom elementType="Cu"
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                           x3="2.70794"
                           xFract="0.18678233"
                           y3="1.37668"
                           yFract="0.15520204"
                           z3="4.3024"
                           zFract="0.16153087"/>
                     <atom elementType="Cu"
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                           x3="1.33245"
                           xFract="0.09002859"
                           y3="0.71072"
                           yFract="0.08012406"
                           z3="2.26697"
                           zFract="0.08511195"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.41439"
                           xFract="0.07160886"
                           y3="2.91147"
                           yFract="0.32822885"
                           z3="2.09023"
                           zFract="0.07847636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85901"
                           xFract="0.34157636"
                           y3="0.62427"
                           yFract="0.070378"
                           z3="2.11366"
                           zFract="0.07935602"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.05861"
                           xFract="0.33544734"
                           y3="2.81077"
                           yFract="0.31687628"
                           z3="2.13523"
                           zFract="0.08016585"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99609"
                           xFract="0.25871221"
                           y3="2.33175"
                           yFract="0.26287326"
                           z3="0.03036"
                           zFract="0.00113985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.59852"
                           xFract="0.2495235"
                           y3="0.0741"
                           yFract="0.00835377"
                           z3="0.06742"
                           zFract="0.00253124"/>
                     <atom elementType="Cu"
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                           x3="11.53748"
                           xFract="0.98990971"
                           y3="2.42202"
                           yFract="0.27304998"
                           z3="0.09735"
                           zFract="0.00365494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60658"
                           xFract="0.09223754"
                           y3="2.87839"
                           yFract="0.32449952"
                           z3="14.54784"
                           zFract="0.5461894"/>
                     <atom elementType="Cu"
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                           x3="1.25994"
                           xFract="0.09032277"
                           y3="0.57991"
                           yFract="0.06537701"
                           z3="14.71732"
                           zFract="0.55255242"/>
                     <atom elementType="Cu"
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                           xFract="0.00432825"
                           y3="4.47546"
                           yFract="0.50454756"
                           z3="26.51428"
                           zFract="0.99546178"/>
                     <atom elementType="Cu"
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                           xFract="0.34189065"
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                           yFract="0.56562367"
                           z3="14.68786"
                           zFract="0.55144636"/>
                     <atom elementType="Cu"
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                           x3="7.59988"
                           xFract="0.3301199"
                           y3="7.30689"
                           yFract="0.82375298"
                           z3="14.62575"
                           zFract="0.54911448"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.37448"
                           xFract="0.25519778"
                           y3="6.51359"
                           yFract="0.73431914"
                           z3="12.73937"
                           zFract="0.47829155"/>
                     <atom elementType="Cu"
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                           x3="5.09078"
                           xFract="0.24620346"
                           y3="4.44972"
                           yFract="0.50164572"
                           z3="12.58864"
                           zFract="0.47263248"/>
                     <atom elementType="Cu"
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                           xFract="0.99292998"
                           y3="6.79563"
                           yFract="0.76611533"
                           z3="12.62961"
                           zFract="0.47417068"/>
                     <atom elementType="Cu"
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                           xFract="0.99006738"
                           y3="4.53882"
                           yFract="0.51169054"
                           z3="12.49709"
                           zFract="0.4691953"/>
                     <atom elementType="Cu"
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                           xFract="0.40422131"
                           y3="8.24261"
                           yFract="0.92924275"
                           z3="10.42334"
                           zFract="0.39133767"/>
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                           xFract="0.40648465"
                           y3="5.99818"
                           yFract="0.67621363"
                           z3="10.58598"
                           zFract="0.39744389"/>
                     <atom elementType="Cu"
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                           xFract="0.17083889"
                           y3="8.17039"
                           yFract="0.92110092"
                           z3="10.43033"
                           zFract="0.39160011"/>
                     <atom elementType="Cu"
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                           xFract="0.16900774"
                           y3="6.06646"
                           yFract="0.68391128"
                           z3="10.40488"
                           zFract="0.3906446"/>
                     <atom elementType="Cu"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42351876"
                           y3="8.07721"
                           yFract="0.91059613"
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                           xFract="0.42296149"
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                           yFract="0.6518028"
                           z3="4.13335"
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                           xFract="0.17214036"
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                           z3="4.2643"
                           zFract="0.16010043"/>
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                           xFract="0.17058638"
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                           yFract="0.6590698"
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                           zFract="0.15664109"/>
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                           xFract="0.08999183"
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                           yFract="0.58689929"
                           z3="2.04702"
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                           xFract="0.09543126"
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                           xFract="0.34131247"
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                           yFract="0.56949616"
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                           zFract="0.0829738"/>
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                           xFract="0.34133905"
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                           yFract="0.84338265"
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                           zFract="0.07245049"/>
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                           xFract="0.24278682"
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                           yFract="0.51378631"
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                           xFract="0.98925997"
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                           xFract="0.08003103"
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                           yFract="0.57962892"
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                           xFract="0.83233902"
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                           xFract="0.91669783"
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                           xFract="0.92150976"
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                           xFract="0.65610495"
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                     <bond atomRefs2="a123 a124" order="S"/>
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                     <bond atomRefs2="a127 a128" order="S"/>
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="10.29567"
                           xFract="0.99497676"
                           y3="0.18125"
                           yFract="0.02043348"
                           z3="26.56658"
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                           yFract="0.07309945"
                           z3="14.60896"
                           zFract="0.54848411"/>
                     <atom elementType="Cu"
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                           yFract="0.3204117"
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                     <atom elementType="Cu"
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                           xFract="0.22702638"
                           y3="2.42679"
                           yFract="0.27358774"
                           z3="12.53725"
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                     <atom elementType="Cu"
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                           xFract="0.23622527"
                           y3="0.02338"
                           yFract="0.00263578"
                           z3="12.60262"
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                           xFract="0.99963781"
                           y3="2.23146"
                           yFract="0.25156692"
                           z3="12.4172"
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                           xFract="0.98966292"
                           y3="0.06783"
                           yFract="0.00764691"
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                           xFract="0.41989011"
                           y3="3.71926"
                           yFract="0.41929624"
                           z3="10.42154"
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                           yFract="0.18491825"
                           z3="10.41679"
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                           y3="3.85774"
                           yFract="0.43490799"
                           z3="10.4758"
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                           y3="1.65149"
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                           zFract="0.23548614"/>
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                           yFract="0.40191904"
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                           xFract="0.42038323"
                           y3="1.42249"
                           yFract="0.1603665"
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                           y3="3.61697"
                           yFract="0.40776443"
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                           zFract="0.15717648"/>
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                           x3="2.70754"
                           xFract="0.18721226"
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                           yFract="0.15426407"
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                           xFract="0.33395599"
                           y3="2.81646"
                           yFract="0.31751775"
                           z3="2.12709"
                           zFract="0.07986024"/>
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                           xFract="0.25724457"
                           y3="2.33333"
                           yFract="0.26305138"
                           z3="0.03213"
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                           xFract="0.24897395"
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                           xFract="0.98867247"
                           y3="2.43401"
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                           zFract="0.00350739"/>
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                           x3="2.61179"
                           xFract="0.09279074"
                           y3="2.8776"
                           yFract="0.32441046"
                           z3="14.54793"
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                           xFract="0.09073776"
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                           xFract="0.00409354"
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                           yFract="0.50538406"
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                           zFract="0.99539495"/>
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                           xFract="0.34239634"
                           y3="5.02188"
                           yFract="0.56614902"
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                           zFract="0.55130219"/>
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                           y3="7.30237"
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                           xFract="0.25448537"
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                           zFract="0.47803136"/>
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                           yFract="0.50293543"
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                           xFract="0.99239946"
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                           yFract="0.76703188"
                           z3="12.63494"
                           zFract="0.47437079"/>
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                           xFract="0.99011199"
                           y3="4.53621"
                           yFract="0.5113963"
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                           xFract="0.40493024"
                           y3="8.25061"
                           yFract="0.93014464"
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                           xFract="0.40598142"
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                           xFract="0.17030239"
                           y3="8.17149"
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                           xFract="0.16812637"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                     <bond atomRefs2="a102 a103" order="S"/>
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                     <bond atomRefs2="a103 a128" order="S"/>
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                     <bond atomRefs2="a104 a111" order="S"/>
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                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
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                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;;s6;;s4s8;s4s8s9;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s24;s21s23s24;s20s21s22s25s26;s25s27;s24s26s28;;s2s3s4;s2s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;;s6s38;;s8s36s40;s40s41;s8s10s36s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s55;s54s55s56;s20s27s53s55s56s57;s52s57;;s28s56s58;;s34s35s36;s3s31s34s37s63;;s7;s6s66;s6s7s66s67;s7s66s68;s3s4s8s9s37s68s69;s40;s6s39;s6s7s68s72;s8s41s68s72;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s30s84s85s86s89s90;s30s89s91;s1s65;s27s28s61s89s92;s3s34s66s68s70;s2s3s66s69s95;s60;s39s67;s38s98;s38s39s71s98s99;s6s39s67s68s72s74s98s100;s35s36s41s71s100s101;s8s34s36s37s41s68s70s74s101s102;s38;s38s39s72s104;s40s71s100s104s105;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79;s40s47s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s118s121s122;s121s122s123;;s59s120s121s124;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.29005"
                           xFract="0.99391511"
                           y3="0.19035"
                           yFract="0.02145939"
                           z3="26.57052"
                           zFract="0.99757328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.83481"
                           xFract="0.33795495"
                           y3="0.6466"
                           yFract="0.0728954"
                           z3="14.6217"
                           zFract="0.54896243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.11607"
                           xFract="0.33956806"
                           y3="2.83719"
                           yFract="0.31985478"
                           z3="14.68089"
                           zFract="0.55118468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72443"
                           xFract="0.22712689"
                           y3="2.42156"
                           yFract="0.27299812"
                           z3="12.55483"
                           zFract="0.47136311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43112"
                           xFract="0.23603146"
                           y3="0.02351"
                           yFract="0.00265043"
                           z3="12.60948"
                           zFract="0.47341491"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52666"
                           xFract="0.99902892"
                           y3="2.2415"
                           yFract="0.25269879"
                           z3="12.42766"
                           zFract="0.46658859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17758"
                           xFract="0.98948323"
                           y3="0.07417"
                           yFract="0.00836166"
                           z3="12.5164"
                           zFract="0.46992028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44667"
                           xFract="0.41961754"
                           y3="3.72174"
                           yFract="0.41957583"
                           z3="10.43139"
                           zFract="0.3916399"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11558"
                           xFract="0.40655051"
                           y3="1.64804"
                           yFract="0.18579421"
                           z3="10.4150"
                           zFract="0.39102455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84603"
                           xFract="0.15792065"
                           y3="3.85993"
                           yFract="0.43515488"
                           z3="10.48429"
                           zFract="0.393626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57628"
                           xFract="0.15803612"
                           y3="1.65861"
                           yFract="0.18698583"
                           z3="10.36891"
                           zFract="0.38929413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3397"
                           xFract="0.41811434"
                           y3="3.56313"
                           yFract="0.40169469"
                           z3="4.27326"
                           zFract="0.16043683"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12988"
                           xFract="0.42051733"
                           y3="1.42503"
                           yFract="0.16065285"
                           z3="4.15908"
                           zFract="0.15615001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88625"
                           xFract="0.17553026"
                           y3="3.61719"
                           yFract="0.40778923"
                           z3="4.18632"
                           zFract="0.15717272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70604"
                           xFract="0.18749928"
                           y3="1.36067"
                           yFract="0.15339713"
                           z3="4.29528"
                           zFract="0.16126356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33756"
                           xFract="0.09035951"
                           y3="0.7137"
                           yFract="0.08046002"
                           z3="2.26319"
                           zFract="0.08497003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40583"
                           xFract="0.07089657"
                           y3="2.90928"
                           yFract="0.32798195"
                           z3="2.09804"
                           zFract="0.07876958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8550"
                           xFract="0.34116569"
                           y3="0.62461"
                           yFract="0.07041633"
                           z3="2.13151"
                           zFract="0.08002619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03506"
                           xFract="0.33247505"
                           y3="2.82271"
                           yFract="0.31822236"
                           z3="2.11893"
                           zFract="0.07955388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96709"
                           xFract="0.25572867"
                           y3="2.33445"
                           yFract="0.26317765"
                           z3="0.03378"
                           zFract="0.00126825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.59455"
                           xFract="0.24838112"
                           y3="0.08749"
                           yFract="0.00986331"
                           z3="0.06165"
                           zFract="0.00231461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52609"
                           xFract="0.98750797"
                           y3="2.4449"
                           yFract="0.27562939"
                           z3="0.0888"
                           zFract="0.00333394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61627"
                           xFract="0.09327097"
                           y3="2.87684"
                           yFract="0.32432478"
                           z3="14.54865"
                           zFract="0.54621981"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25942"
                           xFract="0.091104"
                           y3="0.56515"
                           yFract="0.06371302"
                           z3="14.73016"
                           zFract="0.55303449"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63213"
                           xFract="0.00384279"
                           y3="4.49081"
                           yFract="0.50627806"
                           z3="26.51121"
                           zFract="0.99534652"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.41398"
                           xFract="0.34286256"
                           y3="5.02679"
                           yFract="0.56670255"
                           z3="14.68043"
                           zFract="0.55116741"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.5986"
                           xFract="0.33051014"
                           y3="7.29775"
                           yFract="0.82272257"
                           z3="14.62286"
                           zFract="0.54900598"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.36993"
                           xFract="0.25369045"
                           y3="6.53245"
                           yFract="0.73644535"
                           z3="12.7247"
                           zFract="0.47774077"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.1014"
                           xFract="0.24594216"
                           y3="4.47275"
                           yFract="0.50424204"
                           z3="12.58989"
                           zFract="0.47267941"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.0917"
                           xFract="0.99187238"
                           y3="6.81124"
                           yFract="0.76787515"
                           z3="12.63988"
                           zFract="0.47455626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.7594"
                           xFract="0.99016266"
                           y3="4.53396"
                           yFract="0.51114264"
                           z3="12.52282"
                           zFract="0.47016131"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.92333"
                           xFract="0.40570027"
                           y3="8.25834"
                           yFract="0.93101609"
                           z3="10.4245"
                           zFract="0.39138122"/>
                     <atom elementType="Cu"
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                           xFract="0.40555716"
                           y3="6.01311"
                           yFract="0.67789679"
                           z3="10.60318"
                           zFract="0.39808965"/>
                     <atom elementType="Cu"
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                           xFract="0.16970082"
                           y3="8.17319"
                           yFract="0.92141658"
                           z3="10.44307"
                           zFract="0.39207842"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.22499"
                           xFract="0.16717681"
                           y3="6.08415"
                           yFract="0.68590559"
                           z3="10.43049"
                           zFract="0.39160611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42354916"
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                           yFract="0.90861197"
                           z3="4.17853"
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                           xFract="0.42363249"
                           y3="5.76914"
                           yFract="0.65039247"
                           z3="4.13821"
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                           y3="8.05192"
                           yFract="0.90774503"
                           z3="4.25995"
                           zFract="0.15993711"/>
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                           xFract="0.17316595"
                           y3="5.82806"
                           yFract="0.6570349"
                           z3="4.17614"
                           zFract="0.15679052"/>
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                           xFract="0.09003131"
                           y3="5.20304"
                           yFract="0.58657236"
                           z3="2.05295"
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                           xFract="0.0957024"
                           y3="7.3802"
                           yFract="0.83201769"
                           z3="1.99486"
                           zFract="0.07489575"/>
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                           xFract="0.34258832"
                           y3="5.04494"
                           yFract="0.56874872"
                           z3="2.20115"
                           zFract="0.08264078"/>
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                           xFract="0.34067239"
                           y3="7.46696"
                           yFract="0.8417987"
                           z3="1.93795"
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                           xFract="0.2503517"
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                           z3="26.59044"
                           zFract="0.99832116"/>
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                           yFract="0.51467355"
                           z3="0.00841"
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                           xFract="0.9901752"
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                           yFract="0.76845574"
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                           yFract="0.06107385"
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                           xFract="0.58333354"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           y3="3.57281"
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                           y3="1.30241"
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                           yFract="0.02441985"
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                           xFract="0.49485255"
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                           yFract="0.07133062"
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                           yFract="0.67824289"
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                           yFract="0.83333332"
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                           xFract="0.75000065"
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                           yFract="0.49999977"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.91932593"
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                           yFract="0.90852967"
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                           y3="5.82628"
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                           xFract="0.59196203"
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                           yFract="0.58055561"
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                           yFract="0.82779345"
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                           xFract="0.75311046"
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                           xFract="0.59703581"
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                           xFract="0.59290225"
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                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;;s6;;s4s8;s4s8s9;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s24;s21s23s24;s20s21s22s25s26;s25s27;s24s26s28;;s2s3s4;s2s5s31;;s3;s34;s34s35;s3s4s8s10s34s36;;s6s38;;s8s36s40;s40s41;s8s10s36s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s55;s54s55s56;s20s27s53s55s56s57;s52s57;;s28s56s58;;s34s35s36;s3s31s34s37s63;;s7;s6s66;s6s7s66s67;s7s66s68;s3s4s8s9s37s68s69;s40;s6s39;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s88s89;s30s84s85s86s89s90;s30s89s91;s1s65;s27s28s61s89s92;s3s34s66s67s68s70;s2s3s66s69s95;s60;s39s67;s38s98;s38s39s71s98s99;s6s39s67s68s72s74s98s100;s35s36s41s71s100s101;s8s34s36s37s41s68s70s74s101s102;;s38s39s72s104;s40s71s104s105;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79;s40s47s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s118s121s122;s121s122s123;;s59s120s121s124;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.2845"
                           xFract="0.99286989"
                           y3="0.19928"
                           yFract="0.02246612"
                           z3="26.57487"
                           zFract="0.9977366"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84059"
                           xFract="0.33863256"
                           y3="0.64459"
                           yFract="0.0726688"
                           z3="14.63435"
                           zFract="0.54943736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.12347"
                           xFract="0.34056167"
                           y3="2.83238"
                           yFract="0.31931252"
                           z3="14.68755"
                           zFract="0.55143473"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72369"
                           xFract="0.22743288"
                           y3="2.41485"
                           yFract="0.27224166"
                           z3="12.5716"
                           zFract="0.47199273"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.42991"
                           xFract="0.23591389"
                           y3="0.0235"
                           yFract="0.00264931"
                           z3="12.61588"
                           zFract="0.47365519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52603"
                           xFract="0.99839471"
                           y3="2.25166"
                           yFract="0.2538442"
                           z3="12.43866"
                           zFract="0.46700158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.17989"
                           xFract="0.98935646"
                           y3="0.08042"
                           yFract="0.00906627"
                           z3="12.5216"
                           zFract="0.47011551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44504"
                           xFract="0.41928873"
                           y3="3.72475"
                           yFract="0.41991516"
                           z3="10.44148"
                           zFract="0.39201873"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11858"
                           xFract="0.40644995"
                           y3="1.65502"
                           yFract="0.18658111"
                           z3="10.41387"
                           zFract="0.39098213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84354"
                           xFract="0.15756537"
                           y3="3.86192"
                           yFract="0.43537922"
                           z3="10.4925"
                           zFract="0.39393424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56901"
                           xFract="0.15697346"
                           y3="1.66487"
                           yFract="0.18769156"
                           z3="10.36491"
                           zFract="0.38914395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.33843"
                           xFract="0.41807997"
                           y3="3.56154"
                           yFract="0.40151544"
                           z3="4.27452"
                           zFract="0.16048414"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13288"
                           xFract="0.42069693"
                           y3="1.42704"
                           yFract="0.16087945"
                           z3="4.15973"
                           zFract="0.15617442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88435"
                           xFract="0.17531713"
                           y3="3.61768"
                           yFract="0.40784447"
                           z3="4.18599"
                           zFract="0.15716033"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70346"
                           xFract="0.18764422"
                           y3="1.35363"
                           yFract="0.15260347"
                           z3="4.29044"
                           zFract="0.16108184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34034"
                           xFract="0.09054807"
                           y3="0.71517"
                           yFract="0.08062574"
                           z3="2.26011"
                           zFract="0.08485439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40423"
                           xFract="0.07079335"
                           y3="2.90834"
                           yFract="0.32787598"
                           z3="2.10281"
                           zFract="0.07894866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85395"
                           xFract="0.34097129"
                           y3="0.62624"
                           yFract="0.07060009"
                           z3="2.1399"
                           zFract="0.08034118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.0240"
                           xFract="0.33101362"
                           y3="2.82948"
                           yFract="0.31898558"
                           z3="2.1108"
                           zFract="0.07924864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95149"
                           xFract="0.25416727"
                           y3="2.33513"
                           yFract="0.26325431"
                           z3="0.03526"
                           zFract="0.00132381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.59301"
                           xFract="0.24774882"
                           y3="0.09604"
                           yFract="0.01082721"
                           z3="0.05802"
                           zFract="0.00217832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.52059"
                           xFract="0.98641858"
                           y3="2.4547"
                           yFract="0.27673421"
                           z3="0.08349"
                           zFract="0.00313458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61997"
                           xFract="0.09367111"
                           y3="2.87615"
                           yFract="0.32424699"
                           z3="14.55014"
                           zFract="0.54627575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25875"
                           xFract="0.09141851"
                           y3="0.55841"
                           yFract="0.06295317"
                           z3="14.73609"
                           zFract="0.55325713"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63423"
                           xFract="0.00357263"
                           y3="4.49924"
                           yFract="0.50722843"
                           z3="26.51043"
                           zFract="0.99531724"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.42134"
                           xFract="0.34329253"
                           y3="5.03191"
                           yFract="0.56727976"
                           z3="14.67706"
                           zFract="0.55104088"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.59888"
                           xFract="0.33080297"
                           y3="7.29304"
                           yFract="0.82219158"
                           z3="14.62231"
                           zFract="0.54898533"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.3674"
                           xFract="0.25281888"
                           y3="6.54353"
                           yFract="0.73769447"
                           z3="12.7162"
                           zFract="0.47742164"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.10651"
                           xFract="0.24578494"
                           y3="4.48439"
                           yFract="0.50555429"
                           z3="12.59022"
                           zFract="0.4726918"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.09028"
                           xFract="0.99135044"
                           y3="6.81804"
                           yFract="0.76864175"
                           z3="12.64441"
                           zFract="0.47472633"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.75893"
                           xFract="0.99022162"
                           y3="4.5321"
                           yFract="0.51093295"
                           z3="12.53638"
                           zFract="0.47067042"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.93604"
                           xFract="0.40652068"
                           y3="8.2658"
                           yFract="0.9318571"
                           z3="10.42571"
                           zFract="0.39142665"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.62629"
                           xFract="0.40521161"
                           y3="6.02047"
                           yFract="0.67872653"
                           z3="10.61093"
                           zFract="0.39838062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.45155"
                           xFract="0.16904058"
                           y3="8.17555"
                           yFract="0.92168264"
                           z3="10.44998"
                           zFract="0.39233785"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.21905"
                           xFract="0.1661634"
                           y3="6.09184"
                           yFract="0.68677253"
                           z3="10.44424"
                           zFract="0.39212235"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.98664"
                           xFract="0.42363361"
                           y3="8.04985"
                           yFract="0.90751166"
                           z3="4.17976"
                           zFract="0.15692643"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.67017"
                           xFract="0.42394403"
                           y3="5.76415"
                           yFract="0.64982992"
                           z3="4.14104"
                           zFract="0.15547271"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.42611"
                           xFract="0.17405152"
                           y3="8.04259"
                           yFract="0.9066932"
                           z3="4.25671"
                           zFract="0.15981547"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.14649"
                           xFract="0.17442035"
                           y3="5.81968"
                           yFract="0.65609017"
                           z3="4.17823"
                           zFract="0.15686899"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.92495"
                           xFract="0.09001967"
                           y3="5.20122"
                           yFract="0.58636718"
                           z3="2.05598"
                           zFract="0.07719046"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.2406"
                           xFract="0.0958342"
                           y3="7.37684"
                           yFract="0.83163889"
                           z3="1.99669"
                           zFract="0.07496446"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.42641"
                           xFract="0.34321821"
                           y3="5.04201"
                           yFract="0.5684184"
                           z3="2.19533"
                           zFract="0.08242227"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.79203"
                           xFract="0.34037067"
                           y3="7.45785"
                           yFract="0.84077167"
                           z3="1.94475"
                           zFract="0.0730144"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.53678"
                           xFract="0.25008754"
                           y3="6.88536"
                           yFract="0.77623117"
                           z3="26.59224"
                           zFract="0.99838874"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.12708"
                           xFract="0.24299236"
                           y3="4.56956"
                           yFract="0.51515606"
                           z3="0.00079"
                           zFract="0.00002966"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.08179"
                           xFract="0.99070248"
                           y3="6.81483"
                           yFract="0.76827987"
                           z3="26.49769"
                           zFract="0.99483892"/>
                     <atom elementType="Cu"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.27904"
                           xFract="0.99184303"
                           y3="0.20804"
                           yFract="0.02345369"
                           z3="26.57964"
                           zFract="0.99791568"/>
                     <atom elementType="Cu"
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                           x3="3.84631"
                           xFract="0.33931672"
                           y3="0.64236"
                           yFract="0.0724174"
                           z3="14.64687"
                           zFract="0.54990742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.13078"
                           xFract="0.34153692"
                           y3="2.82774"
                           yFract="0.31878942"
                           z3="14.6940"
                           zFract="0.55167689"/>
                     <atom elementType="Cu"
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                           x3="3.72427"
                           xFract="0.22794778"
                           y3="2.40672"
                           yFract="0.27132511"
                           z3="12.58743"
                           zFract="0.47258706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.42944"
                           xFract="0.23587477"
                           y3="0.02338"
                           yFract="0.00263578"
                           z3="12.62179"
                           zFract="0.47387708"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52525"
                           xFract="0.99774303"
                           y3="2.26187"
                           yFract="0.25499524"
                           z3="12.45016"
                           zFract="0.46743334"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.18265"
                           xFract="0.9892787"
                           y3="0.08658"
                           yFract="0.00976072"
                           z3="12.52712"
                           zFract="0.47032275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44314"
                           xFract="0.41890086"
                           y3="3.72834"
                           yFract="0.42031989"
                           z3="10.45172"
                           zFract="0.39240318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12155"
                           xFract="0.40639269"
                           y3="1.66118"
                           yFract="0.18727557"
                           z3="10.41345"
                           zFract="0.39096636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84167"
                           xFract="0.15728246"
                           y3="3.8637"
                           yFract="0.43557989"
                           z3="10.50045"
                           zFract="0.39423272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56211"
                           xFract="0.15599823"
                           y3="1.67022"
                           yFract="0.1882947"
                           z3="10.36174"
                           zFract="0.38902494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.33755"
                           xFract="0.41806057"
                           y3="3.56036"
                           yFract="0.40138241"
                           z3="4.27503"
                           zFract="0.16050328"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13603"
                           xFract="0.42092218"
                           y3="1.4285"
                           yFract="0.16104405"
                           z3="4.16072"
                           zFract="0.15621159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.88165"
                           xFract="0.17501238"
                           y3="3.61841"
                           yFract="0.40792677"
                           z3="4.18544"
                           zFract="0.15713968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69986"
                           xFract="0.18765068"
                           y3="1.34728"
                           yFract="0.15188759"
                           z3="4.28485"
                           zFract="0.16087197"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3432"
                           xFract="0.09074838"
                           y3="0.71657"
                           yFract="0.08078357"
                           z3="2.25625"
                           zFract="0.08470947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4044"
                           xFract="0.07085729"
                           y3="2.9075"
                           yFract="0.32778128"
                           z3="2.1081"
                           zFract="0.07914727"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85348"
                           xFract="0.34078674"
                           y3="0.6287"
                           yFract="0.07087742"
                           z3="2.14784"
                           zFract="0.08063929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01348"
                           xFract="0.3295756"
                           y3="2.83677"
                           yFract="0.31980743"
                           z3="2.10278"
                           zFract="0.07894754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93522"
                           xFract="0.25256413"
                           y3="2.33539"
                           yFract="0.26328362"
                           z3="0.03656"
                           zFract="0.00137262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.59177"
                           xFract="0.24708211"
                           y3="0.10572"
                           yFract="0.0119185"
                           z3="0.05401"
                           zFract="0.00202777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.51528"
                           xFract="0.98540862"
                           y3="2.46342"
                           yFract="0.27771727"
                           z3="0.07751"
                           zFract="0.00291006"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62283"
                           xFract="0.09398359"
                           y3="2.87556"
                           yFract="0.32418048"
                           z3="14.55252"
                           zFract="0.54636511"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25783"
                           xFract="0.09168155"
                           y3="0.55215"
                           yFract="0.06224744"
                           z3="14.74171"
                           zFract="0.55346813"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63635"
                           xFract="0.00327568"
                           y3="4.50818"
                           yFract="0.50823629"
                           z3="26.51018"
                           zFract="0.99530785"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.34369354"
                           y3="5.03718"
                           yFract="0.56787389"
                           z3="14.6739"
                           zFract="0.55092224"/>
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                           xFract="0.33116475"
                           y3="7.28825"
                           yFract="0.82165157"
                           z3="14.62237"
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                     <atom elementType="Cu"
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                           z3="12.64852"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.08217072"/>
                     <atom elementType="Cu"
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                           z3="1.9532"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           x3="5.13081"
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                           yFract="0.51566675"
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                           zFract="0.99974672"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.08659"
                           xFract="0.99126469"
                           y3="6.81317"
                           yFract="0.76809273"
                           z3="26.49944"
                           zFract="0.99490462"/>
                     <atom elementType="Cu"
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                           x3="5.0304"
                           xFract="0.0815732"
                           y3="7.26576"
                           yFract="0.81911613"
                           z3="14.82163"
                           zFract="0.55646867"/>
                     <atom elementType="Cu"
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                           xFract="0.08960733"
                           y3="5.13979"
                           yFract="0.57944177"
                           z3="14.76457"
                           zFract="0.55432639"/>
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                           xFract="0.51135607"
                           y3="0.11038"
                           yFract="0.01244385"
                           z3="26.56806"
                           zFract="0.99748092"/>
                     <atom elementType="Cu"
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                           x3="8.85795"
                           xFract="0.83435074"
                           y3="0.54063"
                           yFract="0.06094872"
                           z3="14.61734"
                           zFract="0.54879874"/>
                     <atom elementType="Cu"
                           id="a67"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.27367"
                           xFract="0.99083566"
                           y3="0.21661"
                           yFract="0.02441985"
                           z3="26.5848"
                           zFract="0.99810941"/>
                     <atom elementType="Cu"
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                           x3="3.85196"
                           xFract="0.34000814"
                           y3="0.63988"
                           yFract="0.07213781"
                           z3="14.65924"
                           zFract="0.55037184"/>
                     <atom elementType="Cu"
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                           x3="5.13799"
                           xFract="0.34249169"
                           y3="2.82329"
                           yFract="0.31828774"
                           z3="14.70022"
                           zFract="0.55191041"/>
                     <atom elementType="Cu"
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                           x3="3.72623"
                           xFract="0.22867351"
                           y3="2.39724"
                           yFract="0.27025637"
                           z3="12.60219"
                           zFract="0.47314121"/>
                     <atom elementType="Cu"
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                           x3="2.42972"
                           xFract="0.23591225"
                           y3="0.0232"
                           yFract="0.00261549"
                           z3="12.62723"
                           zFract="0.47408132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52432"
                           xFract="0.99707841"
                           y3="2.27205"
                           yFract="0.25614289"
                           z3="12.46211"
                           zFract="0.467882"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.18585"
                           xFract="0.9892501"
                           y3="0.09263"
                           yFract="0.01044278"
                           z3="12.53289"
                           zFract="0.47053939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.44099"
                           xFract="0.41845195"
                           y3="3.73258"
                           yFract="0.42079789"
                           z3="10.46202"
                           zFract="0.39278989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12446"
                           xFract="0.40637523"
                           y3="1.66653"
                           yFract="0.18787871"
                           z3="10.41374"
                           zFract="0.39097725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84037"
                           xFract="0.15706591"
                           y3="3.86529"
                           yFract="0.43575915"
                           z3="10.50814"
                           zFract="0.39452143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55565"
                           xFract="0.15511837"
                           y3="1.67464"
                           yFract="0.188793"
                           z3="10.35945"
                           zFract="0.38893896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.33712"
                           xFract="0.41806481"
                           y3="3.55954"
                           yFract="0.40128997"
                           z3="4.27475"
                           zFract="0.16049277"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13926"
                           xFract="0.4211868"
                           y3="1.4294"
                           yFract="0.16114551"
                           z3="4.16203"
                           zFract="0.15626077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87816"
                           xFract="0.17461978"
                           y3="3.61933"
                           yFract="0.40803048"
                           z3="4.18469"
                           zFract="0.15711153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69526"
                           xFract="0.18752061"
                           y3="1.34162"
                           yFract="0.1512495"
                           z3="4.27858"
                           zFract="0.16063657"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.3461"
                           xFract="0.09095824"
                           y3="0.71787"
                           yFract="0.08093013"
                           z3="2.25164"
                           zFract="0.08453639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40631"
                           xFract="0.07108436"
                           y3="2.90678"
                           yFract="0.32770011"
                           z3="2.11385"
                           zFract="0.07936315"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85356"
                           xFract="0.34061474"
                           y3="0.63189"
                           yFract="0.07123705"
                           z3="2.1553"
                           zFract="0.08091937"/>
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                           id="a27"
                           x3="5.00357"
                           xFract="0.32817008"
                           y3="2.84454"
                           yFract="0.32068339"
                           z3="2.09492"
                           zFract="0.07865244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.91832"
                           xFract="0.25092203"
                           y3="2.33525"
                           yFract="0.26326784"
                           z3="0.03764"
                           zFract="0.00141317"/>
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                           x3="2.59082"
                           xFract="0.24638622"
                           y3="0.11642"
                           yFract="0.01312478"
                           z3="0.04973"
                           zFract="0.00186708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.51018"
                           xFract="0.98447948"
                           y3="2.47107"
                           yFract="0.27857971"
                           z3="0.0709"
                           zFract="0.0026619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62482"
                           xFract="0.09420437"
                           y3="2.87509"
                           yFract="0.32412749"
                           z3="14.55587"
                           zFract="0.54649088"/>
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                           id="a32"
                           x3="1.25669"
                           xFract="0.09189324"
                           y3="0.54642"
                           yFract="0.06160146"
                           z3="14.74702"
                           zFract="0.55366749"/>
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                           id="a33"
                           x3="2.63847"
                           xFract="0.00295167"
                           y3="4.5176"
                           yFract="0.50929827"
                           z3="26.51046"
                           zFract="0.99531836"/>
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                           xFract="0.34407093"
                           y3="5.04254"
                           yFract="0.56847815"
                           z3="14.67092"
                           zFract="0.55081036"/>
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                           id="a35"
                           x3="7.60143"
                           xFract="0.33159645"
                           y3="7.28338"
                           yFract="0.82110254"
                           z3="14.62303"
                           zFract="0.54901236"/>
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                           id="a36"
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                           xFract="0.25087632"
                           y3="6.56876"
                           yFract="0.74053881"
                           z3="12.69729"
                           zFract="0.47671168"/>
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                           x3="5.11614"
                           xFract="0.24543092"
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                           yFract="0.50814272"
                           z3="12.5904"
                           zFract="0.47269856"/>
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                           id="a38"
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                           xFract="0.99032786"
                           y3="6.82953"
                           yFract="0.7699371"
                           z3="12.65221"
                           zFract="0.47501918"/>
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                           id="a39"
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                           xFract="0.99037399"
                           y3="4.52957"
                           yFract="0.51064773"
                           z3="12.56466"
                           zFract="0.47173217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.96195"
                           xFract="0.40825273"
                           y3="8.27995"
                           yFract="0.93345232"
                           z3="10.42931"
                           zFract="0.39156181"/>
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                           id="a41"
                           x3="7.62991"
                           xFract="0.40474939"
                           y3="6.03494"
                           yFract="0.68035782"
                           z3="10.62437"
                           zFract="0.39888522"/>
                     <atom elementType="Cu"
                           id="a42"
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                           xFract="0.16758166"
                           y3="8.18231"
                           yFract="0.92244474"
                           z3="10.46462"
                           zFract="0.3928875"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.20405"
                           xFract="0.16397457"
                           y3="6.10469"
                           yFract="0.68822119"
                           z3="10.47308"
                           zFract="0.39320513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.9778"
                           xFract="0.42396611"
                           y3="8.02864"
                           yFract="0.90512052"
                           z3="4.18191"
                           zFract="0.15700715"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.67195"
                           xFract="0.42454904"
                           y3="5.7565"
                           yFract="0.64896748"
                           z3="4.14732"
                           zFract="0.15570849"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.42915"
                           xFract="0.17542947"
                           y3="8.02341"
                           yFract="0.90453091"
                           z3="4.24818"
                           zFract="0.15949522"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.16209"
                           xFract="0.17680698"
                           y3="5.80436"
                           yFract="0.65436305"
                           z3="4.18243"
                           zFract="0.15702667"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.92155"
                           xFract="0.08992559"
                           y3="5.1970"
                           yFract="0.58589143"
                           z3="2.06215"
                           zFract="0.07742211"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.23885"
                           xFract="0.0960737"
                           y3="7.36956"
                           yFract="0.83081817"
                           z3="2.00132"
                           zFract="0.07513829"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.43599"
                           xFract="0.3444365"
                           y3="5.03699"
                           yFract="0.56785247"
                           z3="2.18111"
                           zFract="0.08188839"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.77413"
                           xFract="0.33985244"
                           y3="7.43604"
                           yFract="0.83831289"
                           z3="1.96316"
                           zFract="0.07370559"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.53433"
                           xFract="0.24943009"
                           y3="6.89278"
                           yFract="0.77706768"
                           z3="26.59484"
                           zFract="0.99848636"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.13479"
                           xFract="0.24322032"
                           y3="4.57887"
                           yFract="0.51620563"
                           z3="26.62098"
                           zFract="0.99946777"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.09167"
                           xFract="0.99185762"
                           y3="6.81145"
                           yFract="0.76789882"
                           z3="26.50159"
                           zFract="0.99498534"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.0370"
                           xFract="0.08203889"
                           y3="7.26893"
                           yFract="0.8194735"
                           z3="14.81536"
                           zFract="0.55623327"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.89909"
                           xFract="0.09108836"
                           y3="5.13747"
                           yFract="0.57918023"
                           z3="14.77133"
                           zFract="0.55458019"/>
                     <atom elementType="Cu"
                           id="a65"
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                           xFract="0.51043649"
                           y3="0.10125"
                           yFract="0.01141457"
                           z3="26.56796"
                           zFract="0.99747716"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.8641"
                           xFract="0.83493652"
                           y3="0.54089"
                           yFract="0.06097803"
                           z3="14.62159"
                           zFract="0.5489583"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.26382"
                           xFract="0.84714341"
                           y3="2.74872"
                           yFract="0.30988099"
                           z3="14.58062"
                           zFract="0.54742011"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.94519"
                           xFract="0.74528747"
                           y3="2.27176"
                           yFract="0.2561102"
                           z3="12.5529"
                           zFract="0.47129065"/>
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                           x3="7.63039"
                           xFract="0.74086761"
                           y3="0.07287"
                           yFract="0.00821511"
                           z3="12.67424"
                           zFract="0.47584628"/>
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                           id="a70"
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                           xFract="0.49590813"
                           y3="2.3085"
                           yFract="0.26025214"
                           z3="12.54146"
                           zFract="0.47086114"/>
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                           id="a71"
                           x3="10.16081"
                           xFract="0.49455962"
                           y3="8.82531"
                           yFract="0.99493429"
                           z3="12.53415"
                           zFract="0.47058669"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.60384"
                           xFract="0.91471386"
                           y3="3.87097"
                           yFract="0.43639949"
                           z3="10.4099"
                           zFract="0.39083308"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.35093"
                           xFract="0.92081381"
                           y3="1.59265"
                           yFract="0.17954974"
                           z3="10.43586"
                           zFract="0.39180773"/>
                     <atom elementType="Cu"
                           id="a74"
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                           xFract="0.65709393"
                           y3="3.87654"
                           yFract="0.43702743"
                           z3="10.46847"
                           zFract="0.39303205"/>
                     <atom elementType="Cu"
                           id="a75"
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                           xFract="0.6683706"
                           y3="1.6053"
                           yFract="0.18097585"
                           z3="10.39295"
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                           id="a76"
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                           xFract="0.58333343"
                           y3="0.73919"
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                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a78"
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
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                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
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                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a81"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a84"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.33717"
                           xFract="0.41809618"
                           y3="3.55907"
                           yFract="0.40123698"
                           z3="4.27366"
                           zFract="0.16045185"/>
                     <atom elementType="Cu"
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                           xFract="0.42148941"
                           y3="1.42973"
                           yFract="0.16118271"
                           z3="4.16366"
                           zFract="0.15632197"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.1741455"
                           y3="3.6204"
                           yFract="0.40815111"
                           z3="4.18374"
                           zFract="0.15707586"/>
                     <atom elementType="Cu"
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                           xFract="0.18726127"
                           y3="1.33666"
                           yFract="0.15069033"
                           z3="4.27173"
                           zFract="0.16037939"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.09117306"
                           y3="0.71903"
                           yFract="0.0810609"
                           z3="2.2463"
                           zFract="0.08433591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40988"
                           xFract="0.07146785"
                           y3="2.90616"
                           yFract="0.32763022"
                           z3="2.1200"
                           zFract="0.07959405"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.34045634"
                           y3="0.63567"
                           yFract="0.07166319"
                           z3="2.16222"
                           zFract="0.08117917"/>
                     <atom elementType="Cu"
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                           xFract="0.3268025"
                           y3="2.85278"
                           yFract="0.32161234"
                           z3="2.0873"
                           zFract="0.07836635"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.90085"
                           xFract="0.24924457"
                           y3="2.33475"
                           yFract="0.26321147"
                           z3="0.03847"
                           zFract="0.00144433"/>
                     <atom elementType="Cu"
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                           xFract="0.24566498"
                           y3="0.12802"
                           yFract="0.01443252"
                           z3="0.04526"
                           zFract="0.00169926"/>
                     <atom elementType="Cu"
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                           x3="11.50534"
                           xFract="0.98363378"
                           y3="2.47769"
                           yFract="0.27932602"
                           z3="0.06371"
                           zFract="0.00239195"/>
                     <atom elementType="Cu"
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                           x3="2.62594"
                           xFract="0.09433232"
                           y3="2.87476"
                           yFract="0.32409029"
                           z3="14.56028"
                           zFract="0.54665645"/>
                     <atom elementType="Cu"
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                           x3="1.25536"
                           xFract="0.09205538"
                           y3="0.54124"
                           yFract="0.06101749"
                           z3="14.75205"
                           zFract="0.55385634"/>
                     <atom elementType="Cu"
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                           xFract="0.0025928"
                           y3="4.5275"
                           yFract="0.51041436"
                           z3="26.51129"
                           zFract="0.99534952"/>
                     <atom elementType="Cu"
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                           xFract="0.34442962"
                           y3="5.04792"
                           yFract="0.56908468"
                           z3="14.66809"
                           zFract="0.55070411"/>
                     <atom elementType="Cu"
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                           xFract="0.33209736"
                           y3="7.27846"
                           yFract="0.82054788"
                           z3="14.62427"
                           zFract="0.54905892"/>
                     <atom elementType="Cu"
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                           xFract="0.24982157"
                           y3="6.58283"
                           yFract="0.74212501"
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                     <atom elementType="Cu"
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                           xFract="0.24523914"
                           y3="4.51846"
                           yFract="0.50939522"
                           z3="12.59031"
                           zFract="0.47269518"/>
                     <atom elementType="Cu"
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                           xFract="0.98983143"
                           y3="6.83418"
                           yFract="0.77046132"
                           z3="12.65546"
                           zFract="0.4751412"/>
                     <atom elementType="Cu"
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                           xFract="0.99047383"
                           y3="4.52889"
                           yFract="0.51057107"
                           z3="12.57925"
                           zFract="0.47227994"/>
                     <atom elementType="Cu"
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                           xFract="0.40913956"
                           y3="8.28663"
                           yFract="0.9342054"
                           z3="10.43166"
                           zFract="0.39165004"/>
                     <atom elementType="Cu"
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                           xFract="0.40462563"
                           y3="6.04202"
                           yFract="0.681156"
                           z3="10.62993"
                           zFract="0.39909396"/>
                     <atom elementType="Cu"
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                           xFract="0.1667958"
                           y3="8.18676"
                           yFract="0.92294641"
                           z3="10.47227"
                           zFract="0.39317472"/>
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                           xFract="0.16281174"
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                           yFract="0.68879728"
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                           zFract="0.39376304"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.90384547"
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                           xFract="0.42485106"
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                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
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                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.26324"
                           xFract="0.98888784"
                           y3="0.2331"
                           yFract="0.02627887"
                           z3="26.59621"
                           zFract="0.99853779"/>
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                           x3="3.86287"
                           xFract="0.34139461"
                           y3="0.63418"
                           yFract="0.07149521"
                           z3="14.68344"
                           zFract="0.55128042"/>
                     <atom elementType="Cu"
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                           x3="5.15215"
                           xFract="0.34434258"
                           y3="2.81498"
                           yFract="0.3173509"
                           z3="14.71191"
                           zFract="0.55234931"/>
                     <atom elementType="Cu"
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                           x3="3.73439"
                           xFract="0.23075257"
                           y3="2.37449"
                           yFract="0.26769162"
                           z3="12.62809"
                           zFract="0.47411361"/>
                     <atom elementType="Cu"
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                           x3="2.43262"
                           xFract="0.2362168"
                           y3="0.02282"
                           yFract="0.00257265"
                           z3="12.63665"
                           zFract="0.47443499"/>
                     <atom elementType="Cu"
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                           x3="11.5222"
                           xFract="0.99574857"
                           y3="2.29197"
                           yFract="0.2583886"
                           z3="12.48713"
                           zFract="0.46882136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.19338"
                           xFract="0.98932238"
                           y3="0.10439"
                           yFract="0.01176856"
                           z3="12.5451"
                           zFract="0.4709978"/>
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                           id="a8"
                           x3="6.43599"
                           xFract="0.41736798"
                           y3="3.74315"
                           yFract="0.42198951"
                           z3="10.48249"
                           zFract="0.39355842"/>
                     <atom elementType="Cu"
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                           x3="5.12986"
                           xFract="0.40643854"
                           y3="1.67476"
                           yFract="0.18880653"
                           z3="10.41647"
                           zFract="0.39107974"/>
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                           x3="3.83931"
                           xFract="0.15681586"
                           y3="3.86789"
                           yFract="0.43605226"
                           z3="10.5228"
                           zFract="0.39507183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54438"
                           xFract="0.15368266"
                           y3="1.68059"
                           yFract="0.18946378"
                           z3="10.35778"
                           zFract="0.38887626"/>
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
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                           xFract="0.08333333"
                           y3="2.95675"
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                           z3="8.36295"
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                           xFract="0.33333332"
                           y3="0.73919"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           xFract="0.25000011"
                           y3="0.0000"
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                           xFract="0.00000011"
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                           yFract="0.24999988"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.41815988"
                           y3="3.55891"
                           yFract="0.40121895"
                           z3="4.27175"
                           zFract="0.16038014"/>
                     <atom elementType="Cu"
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                           x3="5.14584"
                           xFract="0.42182358"
                           y3="1.4295"
                           yFract="0.16115678"
                           z3="4.1656"
                           zFract="0.1563948"/>
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                           id="a22"
                           x3="3.86896"
                           xFract="0.1735953"
                           y3="3.62157"
                           yFract="0.40828301"
                           z3="4.18261"
                           zFract="0.15703343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68334"
                           xFract="0.18687655"
                           y3="1.3324"
                           yFract="0.15021007"
                           z3="4.26438"
                           zFract="0.16010344"/>
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                           xFract="0.09138965"
                           y3="0.72002"
                           yFract="0.08117251"
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                           xFract="0.07199926"
                           y3="2.90567"
                           yFract="0.32757498"
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                           zFract="0.07983659"/>
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                           id="a26"
                           x3="3.85513"
                           xFract="0.34031482"
                           y3="0.63993"
                           yFract="0.07214345"
                           z3="2.16857"
                           zFract="0.08141758"/>
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                           id="a27"
                           x3="4.98576"
                           xFract="0.32547749"
                           y3="2.86146"
                           yFract="0.3225909"
                           z3="2.07995"
                           zFract="0.0780904"/>
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                           id="a28"
                           x3="3.88288"
                           xFract="0.24753633"
                           y3="2.33393"
                           yFract="0.26311903"
                           z3="0.03905"
                           zFract="0.00146611"/>
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                           x3="2.58968"
                           xFract="0.24492547"
                           y3="0.14036"
                           yFract="0.01582369"
                           z3="0.0407"
                           zFract="0.00152806"/>
                     <atom elementType="Cu"
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                           x3="11.5008"
                           xFract="0.98287317"
                           y3="2.48332"
                           yFract="0.27996073"
                           z3="0.05598"
                           zFract="0.00210173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62617"
                           xFract="0.09436605"
                           y3="2.87456"
                           yFract="0.32406774"
                           z3="14.56582"
                           zFract="0.54686445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25388"
                           xFract="0.09216905"
                           y3="0.53666"
                           yFract="0.06050115"
                           z3="14.7568"
                           zFract="0.55403467"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64245"
                           xFract="0.00219879"
                           y3="4.53785"
                           yFract="0.51158118"
                           z3="26.51267"
                           zFract="0.99540134"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.34477479"
                           y3="5.05328"
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                           xFract="0.33266692"
                           y3="7.2735"
                           yFract="0.81998871"
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                           xFract="0.24872209"
                           y3="6.59778"
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                           xFract="0.24504031"
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                           yFract="0.51060714"
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                     <atom elementType="Cu"
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                           xFract="0.9893484"
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                           yFract="0.77090212"
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                           xFract="0.99059326"
                           y3="4.52859"
                           yFract="0.51053725"
                           z3="12.59404"
                           zFract="0.47283522"/>
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                           xFract="0.41002249"
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                           xFract="0.40456803"
                           y3="6.0490"
                           yFract="0.6819429"
                           z3="10.63464"
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                     <atom elementType="Cu"
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                           xFract="0.16598414"
                           y3="8.19191"
                           yFract="0.92352701"
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                           xFract="0.1616126"
                           y3="6.11403"
                           yFract="0.68927415"
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                           zFract="0.3943262"/>
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.49999977"
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                           xFract="0.42452643"
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                           xFract="0.42516038"
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                           xFract="0.17683394"
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                           yFract="0.90233706"
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                           xFract="0.17897216"
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                           yFract="0.58534466"
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                           y3="5.03316"
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                           xFract="0.33946422"
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                           xFract="0.24861442"
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                           xFract="0.24346919"
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                           xFract="0.99310442"
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                           yFract="0.76751213"
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                           xFract="0.09406806"
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                     <bond atomRefs2="a101 a107" order="S"/>
                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a101 a128" order="S"/>
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                     <bond atomRefs2="a102 a128" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a126" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a126" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a124" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a123 a124" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;;s6;;s8;s4s8s9;s4s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s27;s24s26s28;;s2s3s4;s2s5;;s3;s34;s34s35;s4s8s10s34s36;;s6s38;;s8s36s40;s40s41;s8s10s36s37s41s42;s10s13s15;s42s43s44;s8s15s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s55;s54s55s56;s20s27s53s55s56s57;s52s54s57;;s33;;s34s35s36;s3s31s34s37s63;;s7;s6s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s40;s6s39;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s30s84s86s89s90;s30s89s91;s1s65;s27s28s89s92;s3s34s66s67s68s70;s2s3s66s69s95;s60s61;s39s67;s38s98;s38s39s71s98s99;s6s39s67s68s72s74s98s100;s35s36s41s71s100s101;s8s34s36s37s41s68s70s74s101s102;;s38s39s72s104;s40s71s104s105;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s118s121s122;s121s123;s97;s59s120s121s124;s35s98s99s100s102;s34s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.25822"
                           xFract="0.98795354"
                           y3="0.24098"
                           yFract="0.02716723"
                           z3="26.60241"
                           zFract="0.99877057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.86805"
                           xFract="0.34208298"
                           y3="0.63094"
                           yFract="0.07112995"
                           z3="14.6952"
                           zFract="0.55172194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.15909"
                           xFract="0.34523605"
                           y3="2.81115"
                           yFract="0.31691912"
                           z3="14.71735"
                           zFract="0.55255355"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74058"
                           xFract="0.23209421"
                           y3="2.36141"
                           yFract="0.26621702"
                           z3="12.6391"
                           zFract="0.47452697"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43525"
                           xFract="0.23647978"
                           y3="0.02271"
                           yFract="0.00256025"
                           z3="12.64065"
                           zFract="0.47458517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.5211"
                           xFract="0.99510173"
                           y3="2.30154"
                           yFract="0.25946749"
                           z3="12.5001"
                           zFract="0.46930831"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.19763"
                           xFract="0.98941658"
                           y3="0.11008"
                           yFract="0.01241003"
                           z3="12.55145"
                           zFract="0.47123621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43318"
                           xFract="0.416734"
                           y3="3.74953"
                           yFract="0.42270877"
                           z3="10.49249"
                           zFract="0.39393386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13228"
                           xFract="0.40651078"
                           y3="1.67767"
                           yFract="0.18913459"
                           z3="10.41889"
                           zFract="0.3911706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.83943"
                           xFract="0.15676952"
                           y3="3.86892"
                           yFract="0.43616838"
                           z3="10.52977"
                           zFract="0.39533352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5397"
                           xFract="0.15314119"
                           y3="1.68209"
                           yFract="0.18963289"
                           z3="10.35849"
                           zFract="0.38890292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.33882"
                           xFract="0.41825897"
                           y3="3.55904"
                           yFract="0.4012336"
                           z3="4.26901"
                           zFract="0.16027727"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14909"
                           xFract="0.42218429"
                           y3="1.42873"
                           yFract="0.16106998"
                           z3="4.16785"
                           zFract="0.15647928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86335"
                           xFract="0.17297824"
                           y3="3.6228"
                           yFract="0.40842168"
                           z3="4.18134"
                           zFract="0.15698575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67616"
                           xFract="0.18637678"
                           y3="1.32883"
                           yFract="0.1498076"
                           z3="4.25664"
                           zFract="0.15981284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35439"
                           xFract="0.09160246"
                           y3="0.7208"
                           yFract="0.08126045"
                           z3="2.23354"
                           zFract="0.08385684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42167"
                           xFract="0.07266742"
                           y3="2.9053"
                           yFract="0.32753326"
                           z3="2.13315"
                           zFract="0.08008776"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85653"
                           xFract="0.34019221"
                           y3="0.64453"
                           yFract="0.07266204"
                           z3="2.17429"
                           zFract="0.08163234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.97798"
                           xFract="0.32420665"
                           y3="2.87053"
                           yFract="0.32361342"
                           z3="2.07292"
                           zFract="0.07782646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86448"
                           xFract="0.24580077"
                           y3="2.33285"
                           yFract="0.26299727"
                           z3="0.03934"
                           zFract="0.001477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58942"
                           xFract="0.24417011"
                           y3="0.15331"
                           yFract="0.01728363"
                           z3="0.03612"
                           zFract="0.0013561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.49658"
                           xFract="0.98219736"
                           y3="2.4880"
                           yFract="0.28048833"
                           z3="0.04779"
                           zFract="0.00179425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62553"
                           xFract="0.09430639"
                           y3="2.87451"
                           yFract="0.32406211"
                           z3="14.57249"
                           zFract="0.54711487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25231"
                           xFract="0.09223785"
                           y3="0.53272"
                           yFract="0.06005697"
                           z3="14.76128"
                           zFract="0.55420287"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64422"
                           xFract="0.00176508"
                           y3="4.54861"
                           yFract="0.51279423"
                           z3="26.51462"
                           zFract="0.99547455"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.45534"
                           xFract="0.34510983"
                           y3="5.05856"
                           yFract="0.57028419"
                           z3="14.66279"
                           zFract="0.55050513"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.61035"
                           xFract="0.3333044"
                           y3="7.26853"
                           yFract="0.81942841"
                           z3="14.62847"
                           zFract="0.5492166"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.35424"
                           xFract="0.24758656"
                           y3="6.61356"
                           yFract="0.7455894"
                           z3="12.66557"
                           zFract="0.47552077"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.12864"
                           xFract="0.24483966"
                           y3="4.53949"
                           yFract="0.51176607"
                           z3="12.58997"
                           zFract="0.47268242"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.07838"
                           xFract="0.98887918"
                           y3="6.84127"
                           yFract="0.77126062"
                           z3="12.6607"
                           zFract="0.47533793"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.76221"
                           xFract="0.99073633"
                           y3="4.52865"
                           yFract="0.51054401"
                           z3="12.60897"
                           zFract="0.47339576"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.00009"
                           xFract="0.41089191"
                           y3="8.29919"
                           yFract="0.93562137"
                           z3="10.43735"
                           zFract="0.39186367"/>
                     <atom elementType="Cu"
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                           xFract="0.40457398"
                           y3="6.05584"
                           yFract="0.68271402"
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                     <atom elementType="Cu"
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                           xFract="0.16515271"
                           y3="8.19774"
                           yFract="0.92418426"
                           z3="10.48792"
                           zFract="0.39376229"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.1603865"
                           y3="6.11737"
                           yFract="0.68965069"
                           z3="10.51794"
                           zFract="0.39488937"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           yFract="0.49999977"
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                           yFract="0.90125141"
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                           yFract="0.65222218"
                           z3="4.18829"
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                           y3="5.18957"
                           yFract="0.5850538"
                           z3="2.07149"
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                           xFract="0.09632586"
                           y3="7.35776"
                           yFract="0.82948788"
                           z3="2.01063"
                           zFract="0.07548782"/>
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                           xFract="0.34609734"
                           y3="5.03174"
                           yFract="0.5672606"
                           z3="2.15423"
                           zFract="0.0808792"/>
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                           xFract="0.33932612"
                           y3="7.39636"
                           yFract="0.83383951"
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                           y3="6.89787"
                           yFract="0.77764151"
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                           xFract="0.24358818"
                           y3="4.59467"
                           yFract="0.51798687"
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                           xFract="0.99374694"
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                           yFract="0.8207136"
                           z3="14.79499"
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                           xFract="0.50681597"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           yFract="0.39835995"
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                           zFract="0.1586317"/>
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                           y3="1.29942"
                           yFract="0.14649202"
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                           yFract="0.52320319"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.25335"
                           xFract="0.98704967"
                           y3="0.24858"
                           yFract="0.02802403"
                           z3="26.60888"
                           zFract="0.99901348"/>
                     <atom elementType="Cu"
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                           x3="3.8730"
                           xFract="0.34276355"
                           y3="0.62744"
                           yFract="0.07073537"
                           z3="14.70669"
                           zFract="0.55215332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.16594"
                           xFract="0.34610775"
                           y3="2.80755"
                           yFract="0.31651327"
                           z3="14.7225"
                           zFract="0.5527469"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74809"
                           xFract="0.2336211"
                           y3="2.34733"
                           yFract="0.2646297"
                           z3="12.64879"
                           zFract="0.47489078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43868"
                           xFract="0.23681466"
                           y3="0.02271"
                           yFract="0.00256025"
                           z3="12.64421"
                           zFract="0.47471882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52003"
                           xFract="0.99447924"
                           y3="2.31073"
                           yFract="0.26050354"
                           z3="12.51329"
                           zFract="0.46980352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.20213"
                           xFract="0.98954478"
                           y3="0.1156"
                           yFract="0.01303234"
                           z3="12.55791"
                           zFract="0.47147875"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.43018"
                           xFract="0.4160392"
                           y3="3.75666"
                           yFract="0.42351258"
                           z3="10.50222"
                           zFract="0.39429917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13447"
                           xFract="0.40660509"
                           y3="1.67979"
                           yFract="0.18937359"
                           z3="10.42198"
                           zFract="0.39128661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.83989"
                           xFract="0.15676708"
                           y3="3.86976"
                           yFract="0.43626308"
                           z3="10.53649"
                           zFract="0.39558582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53574"
                           xFract="0.15272525"
                           y3="1.68261"
                           yFract="0.18969151"
                           z3="10.36027"
                           zFract="0.38896975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.34046"
                           xFract="0.4183971"
                           y3="3.55943"
                           yFract="0.40127757"
                           z3="4.26543"
                           zFract="0.16014286"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15226"
                           xFract="0.42256763"
                           y3="1.42742"
                           yFract="0.16092229"
                           z3="4.17039"
                           zFract="0.15657464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85714"
                           xFract="0.17230148"
                           y3="3.62405"
                           yFract="0.4085626"
                           z3="4.17995"
                           zFract="0.15693356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66825"
                           xFract="0.18576741"
                           y3="1.32594"
                           yFract="0.14948179"
                           z3="4.24861"
                           zFract="0.15951136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35681"
                           xFract="0.09180716"
                           y3="0.72136"
                           yFract="0.08132358"
                           z3="2.22618"
                           zFract="0.08358051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42964"
                           xFract="0.07345852"
                           y3="2.90507"
                           yFract="0.32750733"
                           z3="2.1400"
                           zFract="0.08034494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85828"
                           xFract="0.34009137"
                           y3="0.64935"
                           yFract="0.07320543"
                           z3="2.17935"
                           zFract="0.08182231"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.97101"
                           xFract="0.3229946"
                           y3="2.87996"
                           yFract="0.32467652"
                           z3="2.06626"
                           zFract="0.07757642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84575"
                           xFract="0.24404539"
                           y3="2.33155"
                           yFract="0.26285071"
                           z3="0.03934"
                           zFract="0.001477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58931"
                           xFract="0.24340573"
                           y3="0.16668"
                           yFract="0.01879091"
                           z3="0.03159"
                           zFract="0.00118603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.49272"
                           xFract="0.98160686"
                           y3="2.49179"
                           yFract="0.28091561"
                           z3="0.0392"
                           zFract="0.00147174"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62407"
                           xFract="0.09415877"
                           y3="2.8746"
                           yFract="0.32407225"
                           z3="14.58031"
                           zFract="0.54740847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25069"
                           xFract="0.09226458"
                           y3="0.52944"
                           yFract="0.0596872"
                           z3="14.76549"
                           zFract="0.55436093"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64579"
                           xFract="0.00129042"
                           y3="4.55975"
                           yFract="0.51405011"
                           z3="26.51713"
                           zFract="0.99556878"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.46169"
                           xFract="0.34544006"
                           y3="5.0637"
                           yFract="0.57086366"
                           z3="14.66026"
                           zFract="0.55041014"/>
                     <atom elementType="Cu"
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                           xFract="0.33400618"
                           y3="7.26358"
                           yFract="0.81887036"
                           z3="14.63138"
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                           y3="4.54925"
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                           z3="12.58981"
                           zFract="0.47267641"/>
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                           xFract="0.9884267"
                           y3="6.84372"
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                           xFract="0.99090919"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.35373"
                           yFract="0.82903355"
                           z3="2.01433"
                           zFract="0.07562674"/>
                     <atom elementType="Cu"
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                           y3="5.03067"
                           yFract="0.56713997"
                           z3="2.14409"
                           zFract="0.0804985"/>
                     <atom elementType="Cu"
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                           y3="7.38185"
                           yFract="0.8322037"
                           z3="2.01495"
                           zFract="0.07565002"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.24767"
                           y3="6.89818"
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                           zFract="0.99853291"/>
                     <atom elementType="Cu"
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                           x3="5.1521"
                           xFract="0.24369673"
                           y3="4.6004"
                           yFract="0.51863285"
                           z3="26.59293"
                           zFract="0.99841465"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.11385"
                           xFract="0.99439345"
                           y3="6.80488"
                           yFract="0.76715814"
                           z3="26.51407"
                           zFract="0.9954539"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.06764"
                           xFract="0.08418539"
                           y3="7.28392"
                           yFract="0.82116342"
                           z3="14.78777"
                           zFract="0.55519742"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.95039"
                           xFract="0.09703545"
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                           yFract="0.57730316"
                           z3="14.79326"
                           zFract="0.55540354"/>
                     <atom elementType="Cu"
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                           x3="5.21883"
                           xFract="0.50532029"
                           y3="0.07465"
                           yFract="0.00841578"
                           z3="26.57214"
                           zFract="0.9976341"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.89382"
                           xFract="0.83750897"
                           y3="0.54673"
                           yFract="0.06163641"
                           z3="14.64447"
                           zFract="0.54981731"/>
                     <atom elementType="Cu"
                           id="a67"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.24865"
                           xFract="0.98618044"
                           y3="0.25586"
                           yFract="0.02884475"
                           z3="26.61559"
                           zFract="0.9992654"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.87766"
                           xFract="0.34342877"
                           y3="0.62371"
                           yFract="0.07031486"
                           z3="14.71788"
                           zFract="0.55257345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.17267"
                           xFract="0.34695422"
                           y3="2.80419"
                           yFract="0.31613448"
                           z3="14.72733"
                           zFract="0.55292824"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75685"
                           xFract="0.23531963"
                           y3="2.33237"
                           yFract="0.26294316"
                           z3="12.65717"
                           zFract="0.4752054"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.4429"
                           xFract="0.23721878"
                           y3="0.02285"
                           yFract="0.00257603"
                           z3="12.64732"
                           zFract="0.47483559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.51904"
                           xFract="0.99389105"
                           y3="2.31945"
                           yFract="0.2614866"
                           z3="12.52666"
                           zFract="0.47030548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.20684"
                           xFract="0.98970306"
                           y3="0.12095"
                           yFract="0.01363548"
                           z3="12.56445"
                           zFract="0.47172429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42702"
                           xFract="0.41528762"
                           y3="3.76452"
                           yFract="0.42439869"
                           z3="10.51161"
                           zFract="0.39465171"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13638"
                           xFract="0.40671435"
                           y3="1.68116"
                           yFract="0.18952804"
                           z3="10.42574"
                           zFract="0.39142778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84061"
                           xFract="0.15680017"
                           y3="3.87042"
                           yFract="0.43633748"
                           z3="10.54297"
                           zFract="0.3958291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53253"
                           xFract="0.15243722"
                           y3="1.68216"
                           yFract="0.18964078"
                           z3="10.36313"
                           zFract="0.38907713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.34265"
                           xFract="0.41857597"
                           y3="3.56005"
                           yFract="0.40134747"
                           z3="4.26103"
                           zFract="0.15997766"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15531"
                           xFract="0.42296744"
                           y3="1.42561"
                           yFract="0.16071824"
                           z3="4.1732"
                           zFract="0.15668014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85041"
                           xFract="0.17157565"
                           y3="3.62527"
                           yFract="0.40870014"
                           z3="4.17847"
                           zFract="0.156878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65971"
                           xFract="0.18506046"
                           y3="1.32369"
                           yFract="0.14922814"
                           z3="4.24041"
                           zFract="0.1592035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35896"
                           xFract="0.09200016"
                           y3="0.72166"
                           yFract="0.0813574"
                           z3="2.2182"
                           zFract="0.08328091"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.43882"
                           xFract="0.07435929"
                           y3="2.90499"
                           yFract="0.32749831"
                           z3="2.14691"
                           zFract="0.08060437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.86031"
                           xFract="0.34001111"
                           y3="0.65429"
                           yFract="0.07376234"
                           z3="2.18372"
                           zFract="0.08198638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.96493"
                           xFract="0.32185253"
                           y3="2.88969"
                           yFract="0.32577345"
                           z3="2.0600"
                           zFract="0.07734139"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.82681"
                           xFract="0.24227684"
                           y3="2.33012"
                           yFract="0.2626895"
                           z3="0.03905"
                           zFract="0.00146611"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58927"
                           xFract="0.24263409"
                           y3="0.1803"
                           yFract="0.02032639"
                           z3="0.02717"
                           zFract="0.00102008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.48921"
                           xFract="0.98109732"
                           y3="2.49475"
                           yFract="0.28124931"
                           z3="0.03029"
                           zFract="0.00113722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62183"
                           xFract="0.09392936"
                           y3="2.87479"
                           yFract="0.32409367"
                           z3="14.58923"
                           zFract="0.54774336"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24907"
                           xFract="0.09225184"
                           y3="0.52686"
                           yFract="0.05939634"
                           z3="14.76945"
                           zFract="0.55450961"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64711"
                           xFract="0.00077388"
                           y3="4.5712"
                           yFract="0.51534095"
                           z3="26.52019"
                           zFract="0.99568367"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.46791"
                           xFract="0.34576944"
                           y3="5.06863"
                           yFract="0.57141945"
                           z3="14.65778"
                           zFract="0.55031703"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.61965"
                           xFract="0.33476705"
                           y3="7.25869"
                           yFract="0.81831908"
                           z3="14.6348"
                           zFract="0.54945426"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34972"
                           xFract="0.24524453"
                           y3="6.64728"
                           yFract="0.74939087"
                           z3="12.64351"
                           zFract="0.47469254"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.13547"
                           xFract="0.24444"
                           y3="4.55841"
                           yFract="0.51389905"
                           z3="12.58972"
                           zFract="0.47267303"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.07172"
                           xFract="0.98799276"
                           y3="6.84546"
                           yFract="0.77173299"
                           z3="12.66431"
                           zFract="0.47547347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.76669"
                           xFract="0.99111566"
                           y3="4.52968"
                           yFract="0.51066013"
                           z3="12.63891"
                           zFract="0.47451984"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.02358"
                           xFract="0.41254214"
                           y3="8.3106"
                           yFract="0.9369077"
                           z3="10.44419"
                           zFract="0.39212047"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.64965"
                           xFract="0.40475225"
                           y3="6.06908"
                           yFract="0.68420665"
                           z3="10.64308"
                           zFract="0.39958767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.41505"
                           xFract="0.16346182"
                           y3="8.2113"
                           yFract="0.92571297"
                           z3="10.50363"
                           zFract="0.39435211"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.15139"
                           xFract="0.15788851"
                           y3="6.12145"
                           yFract="0.69011066"
                           z3="10.54737"
                           zFract="0.3959943"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.96218"
                           xFract="0.42578654"
                           y3="7.96929"
                           yFract="0.89842961"
                           z3="4.18462"
                           zFract="0.1571089"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.68395"
                           xFract="0.42617101"
                           y3="5.74851"
                           yFract="0.64806672"
                           z3="4.16482"
                           zFract="0.15636552"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.43682"
                           xFract="0.17886877"
                           y3="7.97568"
                           yFract="0.89915"
                           z3="4.2162"
                           zFract="0.15829455"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.1953"
                           xFract="0.18167784"
                           y3="5.77547"
                           yFract="0.65110609"
                           z3="4.19148"
                           zFract="0.15736645"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.90744"
                           xFract="0.08926612"
                           y3="5.18426"
                           yFract="0.58445517"
                           z3="2.07766"
                           zFract="0.07800442"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.23057"
                           xFract="0.09638421"
                           y3="7.34971"
                           yFract="0.82858035"
                           z3="2.0183"
                           zFract="0.07577579"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.45848"
                           xFract="0.34702853"
                           y3="5.02996"
                           yFract="0.56705993"
                           z3="2.1335"
                           zFract="0.0801009"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.72722"
                           xFract="0.3391681"
                           y3="7.36693"
                           yFract="0.83052167"
                           z3="2.03001"
                           zFract="0.07621543"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.51403"
                           xFract="0.24715841"
                           y3="6.89792"
                           yFract="0.77764714"
                           z3="26.59566"
                           zFract="0.99851714"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.1565"
                           xFract="0.24379092"
                           y3="4.60635"
                           yFract="0.51930363"
                           z3="26.58645"
                           zFract="0.99817136"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.11967"
                           xFract="0.9950372"
                           y3="6.80354"
                           yFract="0.76700707"
                           z3="26.51813"
                           zFract="0.99560633"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.07613"
                           xFract="0.08478487"
                           y3="7.28799"
                           yFract="0.82162226"
                           z3="14.78039"
                           zFract="0.55492034"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.96204"
                           xFract="0.09850149"
                           y3="5.11499"
                           yFract="0.57664591"
                           z3="14.79748"
                           zFract="0.55556198"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.19999"
                           xFract="0.50368495"
                           y3="0.07103"
                           yFract="0.00800767"
                           z3="26.57429"
                           zFract="0.99771482"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.90215"
                           xFract="0.83818246"
                           y3="0.54921"
                           yFract="0.061916"
                           z3="14.65146"
                           zFract="0.55007975"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.22984"
                           xFract="0.84432866"
                           y3="2.7398"
                           yFract="0.30887538"
                           z3="14.62783"
                           zFract="0.54919258"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.95588"
                           xFract="0.74659947"
                           y3="2.2670"
                           yFract="0.25557357"
                           z3="12.51849"
                           zFract="0.46999875"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.60594"
                           xFract="0.73962364"
                           y3="0.05259"
                           yFract="0.00592881"
                           z3="12.69707"
                           zFract="0.47670342"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.42687"
                           xFract="0.49846742"
                           y3="2.28861"
                           yFract="0.25800981"
                           z3="12.53789"
                           zFract="0.47072711"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="10.1638"
                           xFract="0.4932039"
                           y3="8.85454"
                           yFract="0.99822957"
                           z3="12.5436"
                           zFract="0.47094149"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.55607"
                           xFract="0.91130978"
                           y3="3.84862"
                           yFract="0.43387983"
                           z3="10.45892"
                           zFract="0.3926735"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.35442"
                           xFract="0.91843535"
                           y3="1.64089"
                           yFract="0.18498814"
                           z3="10.44314"
                           zFract="0.39208105"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.99797"
                           xFract="0.65992892"
                           y3="3.87748"
                           yFract="0.4371334"
                           z3="10.49763"
                           zFract="0.39412684"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.74048"
                           xFract="0.66270243"
                           y3="1.65024"
                           yFract="0.18604223"
                           z3="10.41244"
                           zFract="0.39092844"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.34537"
                           xFract="0.41879587"
                           y3="3.56086"
                           yFract="0.40143878"
                           z3="4.25584"
                           zFract="0.15978281"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1582"
                           xFract="0.42337924"
                           y3="1.42331"
                           yFract="0.16045894"
                           z3="4.17628"
                           zFract="0.15679578"/>
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                           id="a22"
                           x3="3.84324"
                           xFract="0.17080967"
                           y3="3.62644"
                           yFract="0.40883204"
                           z3="4.17693"
                           zFract="0.15682018"/>
                     <atom elementType="Cu"
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                           xFract="0.18426388"
                           y3="1.32206"
                           yFract="0.14904438"
                           z3="4.23214"
                           zFract="0.15889301"/>
                     <atom elementType="Cu"
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                           x3="1.36077"
                           xFract="0.09217518"
                           y3="0.72169"
                           yFract="0.08136078"
                           z3="2.20965"
                           zFract="0.0829599"/>
                     <atom elementType="Cu"
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                           x3="2.44902"
                           xFract="0.07535064"
                           y3="2.90507"
                           yFract="0.32750733"
                           z3="2.15379"
                           zFract="0.08086268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.86259"
                           xFract="0.33995581"
                           y3="0.65922"
                           yFract="0.07431813"
                           z3="2.18737"
                           zFract="0.08212342"/>
                     <atom elementType="Cu"
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                           xFract="0.32078619"
                           y3="2.89967"
                           yFract="0.32689856"
                           z3="2.05416"
                           zFract="0.07712213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.80777"
                           xFract="0.24050133"
                           y3="2.32864"
                           yFract="0.26252265"
                           z3="0.03846"
                           zFract="0.00144396"/>
                     <atom elementType="Cu"
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                           x3="2.58924"
                           xFract="0.24185948"
                           y3="0.19399"
                           yFract="0.02186975"
                           z3="0.0229"
                           zFract="0.00085977"/>
                     <atom elementType="Cu"
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                           x3="11.48607"
                           xFract="0.98066731"
                           y3="2.49694"
                           yFract="0.2814962"
                           z3="0.02114"
                           zFract="0.00079369"/>
                     <atom elementType="Cu"
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                           xFract="0.09362695"
                           y3="2.87508"
                           yFract="0.32412637"
                           z3="14.59919"
                           zFract="0.54811731"/>
                     <atom elementType="Cu"
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                           xFract="0.09220577"
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                           yFract="0.05918777"
                           z3="14.77314"
                           zFract="0.55464815"/>
                     <atom elementType="Cu"
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                           xFract="0.00021396"
                           y3="4.5829"
                           yFract="0.51665996"
                           z3="26.52381"
                           zFract="0.99581958"/>
                     <atom elementType="Cu"
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                           xFract="0.34610079"
                           y3="5.0733"
                           yFract="0.57194593"
                           z3="14.65533"
                           zFract="0.55022505"/>
                     <atom elementType="Cu"
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                           xFract="0.33558128"
                           y3="7.25391"
                           yFract="0.8177802"
                           z3="14.63872"
                           zFract="0.54960143"/>
                     <atom elementType="Cu"
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                           xFract="0.24405654"
                           y3="6.66503"
                           yFract="0.75139195"
                           z3="12.6326"
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                           xFract="0.24424832"
                           y3="4.56692"
                           yFract="0.51485843"
                           z3="12.58976"
                           zFract="0.47267453"/>
                     <atom elementType="Cu"
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                           xFract="0.98757973"
                           y3="6.8465"
                           yFract="0.77185023"
                           z3="12.66555"
                           zFract="0.47552002"/>
                     <atom elementType="Cu"
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                           x3="12.7697"
                           xFract="0.99135993"
                           y3="4.53056"
                           yFract="0.51075934"
                           z3="12.65376"
                           zFract="0.47507737"/>
                     <atom elementType="Cu"
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                           xFract="0.41330316"
                           y3="8.31584"
                           yFract="0.93749844"
                           z3="10.44797"
                           zFract="0.39226239"/>
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                           xFract="0.40491567"
                           y3="6.07543"
                           yFract="0.68492252"
                           z3="10.64385"
                           zFract="0.39961658"/>
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                           xFract="0.16261345"
                           y3="8.21892"
                           yFract="0.92657202"
                           z3="10.51133"
                           zFract="0.3946412"/>
                     <atom elementType="Cu"
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                           xFract="0.15663682"
                           y3="6.12223"
                           yFract="0.69019859"
                           z3="10.56151"
                           zFract="0.39652518"/>
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.17949774"
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                           yFract="0.65064049"
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                           xFract="0.08905565"
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                           yFract="0.58415754"
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                           xFract="0.09637172"
                           y3="7.34574"
                           yFract="0.82813279"
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                           xFract="0.33914744"
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                           xFract="0.24662717"
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                           xFract="0.24386562"
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                           zFract="0.99793746"/>
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                           xFract="0.08540486"
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                           xFract="0.09994597"
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                           zFract="0.99781168"/>
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                           xFract="0.84377285"
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                           xFract="0.74689192"
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                     <bond atomRefs2="a127 a128" order="S"/>
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                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="10.23985"
                           xFract="0.98455974"
                           y3="0.26937"
                           yFract="0.03036782"
                           z3="26.62947"
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                           zFract="0.5533769"/>
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                           xFract="0.34856834"
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                           yFract="0.31546031"
                           z3="14.73601"
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                           xFract="0.23915499"
                           y3="2.30039"
                           yFract="0.25933785"
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                     <atom elementType="Cu"
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                           xFract="0.23822207"
                           y3="0.02374"
                           yFract="0.00267636"
                           z3="12.65233"
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                           xFract="0.99285665"
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                           yFract="0.26326446"
                           z3="12.55365"
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                           xFract="0.99009332"
                           y3="0.13107"
                           yFract="0.01477637"
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                           y3="1.68179"
                           yFract="0.18959907"
                           z3="10.43503"
                           zFract="0.39177657"/>
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                           yFract="0.43642542"
                           z3="10.55514"
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                           y3="1.6785"
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                           yFract="0.40154814"
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                           yFract="0.16014892"
                           z3="4.17959"
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                           xFract="0.17001767"
                           y3="3.6275"
                           yFract="0.40895154"
                           z3="4.17538"
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                           y3="1.32099"
                           yFract="0.14892375"
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                           yFract="0.07486378"
                           z3="2.19031"
                           zFract="0.0822338"/>
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                           xFract="0.31980482"
                           y3="2.90984"
                           yFract="0.32804509"
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                           zFract="0.07691864"/>
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                           xFract="0.23872805"
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                           yFract="0.26235918"
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                           yFract="0.02340071"
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                           xFract="0.98031092"
                           y3="2.49843"
                           yFract="0.28166418"
                           z3="0.01183"
                           zFract="0.00044415"/>
                     <atom elementType="Cu"
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                           x3="2.61536"
                           xFract="0.09326273"
                           y3="2.87541"
                           yFract="0.32416357"
                           z3="14.6101"
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                           xFract="0.09213124"
                           y3="0.52389"
                           yFract="0.05906151"
                           z3="14.77657"
                           zFract="0.55477692"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.8913"
                           xFract="0.9996104"
                           y3="4.59481"
                           yFract="0.51800265"
                           z3="26.52798"
                           zFract="0.99597614"/>
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                           xFract="0.34643635"
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                           yFract="0.57243859"
                           z3="14.65288"
                           zFract="0.55013306"/>
                     <atom elementType="Cu"
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                           x3="7.6314"
                           xFract="0.33644522"
                           y3="7.24927"
                           yFract="0.8172571"
                           z3="14.6431"
                           zFract="0.54976588"/>
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                           xFract="0.24286954"
                           y3="6.68323"
                           yFract="0.75344375"
                           z3="12.62191"
                           zFract="0.47388158"/>
                     <atom elementType="Cu"
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                           x3="5.14107"
                           xFract="0.24406738"
                           y3="4.57472"
                           yFract="0.51573778"
                           z3="12.58996"
                           zFract="0.47268204"/>
                     <atom elementType="Cu"
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                           xFract="0.9871908"
                           y3="6.84687"
                           yFract="0.77189195"
                           z3="12.66647"
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                     <atom elementType="Cu"
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                           xFract="0.99164678"
                           y3="4.53162"
                           yFract="0.51087884"
                           z3="12.66842"
                           zFract="0.47562777"/>
                     <atom elementType="Cu"
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                           xFract="0.41400899"
                           y3="8.32076"
                           yFract="0.9380531"
                           z3="10.45194"
                           zFract="0.39241144"/>
                     <atom elementType="Cu"
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                           xFract="0.40512217"
                           y3="6.08157"
                           yFract="0.68561473"
                           z3="10.64357"
                           zFract="0.39960607"/>
                     <atom elementType="Cu"
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                           xFract="0.16177261"
                           y3="8.22703"
                           yFract="0.92748631"
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                           zFract="0.39492278"/>
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                           xFract="0.15539396"
                           y3="6.12223"
                           yFract="0.69019859"
                           z3="10.57507"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.49999977"
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                           xFract="0.18008922"
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                           xFract="0.18306353"
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                           xFract="0.0888199"
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                           yFract="0.58386555"
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                           xFract="0.09632724"
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                           yFract="0.8276965"
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                           xFract="0.34776499"
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                           xFract="0.33916772"
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                           xFract="0.2439165"
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                     <bond atomRefs2="a105 a106" order="S"/>
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                     <bond atomRefs2="a106 a107" order="S"/>
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                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
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                     <bond atomRefs2="a108 a110" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
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                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
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                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;s6;;s4s8;s4s8s9;s4s9s10;s11;s11s12;s9s11s12s13;s8s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s27;s24s26s28;;s2s3s4;s2s5;;s3;s34;s34s35;s4s8s10s34s36;;s6s38;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15;s42s43s44;s8s15s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;;s60;s33;s34s35s36;s3s31s34s37s63;;s7;s6s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s2s4s5s69s70;s6s39;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s85s87s89;s30s84s86s89s90;s1;s1s65s92;s61s92s93;s3s34s66s67s68s70;s2s3s66s69s71s95;s60s61s92s94;s39s67;s38s98;s38s39s98s99;s6s39s67s68s72s74s98s100;s35s36s41s100s101;s8s34s36s37s41s68s70s74s101s102;s38;s38s39s72s100s104;s40s104s105;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s89s91s119;s52s118s120;s84s91s117s119s120s121;s116s118s121s122;s62;s33s92s97s124;s60s97s124s125;s35s98s99s100s102;s34s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.23581"
                           xFract="0.98381751"
                           y3="0.27554"
                           yFract="0.03106341"
                           z3="0.00137"
                           zFract="0.00005144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.88958"
                           xFract="0.3452949"
                           y3="0.61125"
                           yFract="0.06891017"
                           z3="14.74943"
                           zFract="0.55375797"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19205"
                           xFract="0.34933167"
                           y3="2.79558"
                           yFract="0.31516382"
                           z3="14.73983"
                           zFract="0.55339754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.78945"
                           xFract="0.24124758"
                           y3="2.28367"
                           yFract="0.25745289"
                           z3="12.67491"
                           zFract="0.47587144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46022"
                           xFract="0.23881395"
                           y3="0.02455"
                           yFract="0.00276768"
                           z3="12.65428"
                           zFract="0.4750969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.51715"
                           xFract="0.99242809"
                           y3="2.34213"
                           yFract="0.26404347"
                           z3="12.56715"
                           zFract="0.47182566"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.22168"
                           xFract="0.99031486"
                           y3="0.1358"
                           yFract="0.01530961"
                           z3="12.58409"
                           zFract="0.47246166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4168"
                           xFract="0.41272503"
                           y3="3.79228"
                           yFract="0.42752826"
                           z3="10.53699"
                           zFract="0.39560459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.14038"
                           xFract="0.40710544"
                           y3="1.68115"
                           yFract="0.18952691"
                           z3="10.44047"
                           zFract="0.39198081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84359"
                           xFract="0.15704039"
                           y3="3.87132"
                           yFract="0.43643895"
                           z3="10.56084"
                           zFract="0.39650002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52766"
                           xFract="0.15234392"
                           y3="1.67538"
                           yFract="0.18887643"
                           z3="10.37808"
                           zFract="0.38963841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.35235"
                           xFract="0.41936123"
                           y3="3.56292"
                           yFract="0.40167102"
                           z3="4.24317"
                           zFract="0.15930712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16337"
                           xFract="0.4242177"
                           y3="1.41739"
                           yFract="0.15979154"
                           z3="4.18311"
                           zFract="0.1570522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82799"
                           xFract="0.16920916"
                           y3="3.62842"
                           yFract="0.40905526"
                           z3="4.17385"
                           zFract="0.15670454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63112"
                           xFract="0.18245234"
                           y3="1.32044"
                           yFract="0.14886174"
                           z3="4.21585"
                           zFract="0.15828141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36318"
                           xFract="0.09245276"
                           y3="0.72094"
                           yFract="0.08127623"
                           z3="2.19098"
                           zFract="0.08225895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4718"
                           xFract="0.07753694"
                           y3="2.90574"
                           yFract="0.32758287"
                           z3="2.16711"
                           zFract="0.08136277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.86763"
                           xFract="0.33991182"
                           y3="0.66873"
                           yFract="0.07539026"
                           z3="2.19252"
                           zFract="0.08231677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95243"
                           xFract="0.31891684"
                           y3="2.92012"
                           yFract="0.32920402"
                           z3="2.04376"
                           zFract="0.07673167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.76995"
                           xFract="0.23696444"
                           y3="2.32588"
                           yFract="0.2622115"
                           z3="0.03645"
                           zFract="0.00136849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58889"
                           xFract="0.24031182"
                           y3="0.22084"
                           yFract="0.02489672"
                           z3="0.01497"
                           zFract="0.00056204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.48083"
                           xFract="0.98002325"
                           y3="2.49929"
                           yFract="0.28176113"
                           z3="0.00243"
                           zFract="0.00009123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61131"
                           xFract="0.09284703"
                           y3="2.87577"
                           yFract="0.32420415"
                           z3="14.62187"
                           zFract="0.54896881"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24492"
                           xFract="0.09203381"
                           y3="0.52354"
                           yFract="0.05902205"
                           z3="14.77975"
                           zFract="0.55489632"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.89164"
                           xFract="0.99896549"
                           y3="4.60684"
                           yFract="0.51935887"
                           z3="26.53268"
                           zFract="0.9961526"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.48578"
                           xFract="0.34677853"
                           y3="5.08168"
                           yFract="0.57289066"
                           z3="14.65043"
                           zFract="0.55004108"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.63811"
                           xFract="0.33735118"
                           y3="7.24482"
                           yFract="0.81675542"
                           z3="14.64792"
                           zFract="0.54994684"/>
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                           xFract="0.24169365"
                           y3="6.70177"
                           yFract="0.75553388"
                           z3="12.61157"
                           zFract="0.47349338"/>
                     <atom elementType="Cu"
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                           x3="5.14343"
                           xFract="0.2438987"
                           y3="4.5818"
                           yFract="0.51653595"
                           z3="12.59039"
                           zFract="0.47269819"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.06046"
                           xFract="0.98682972"
                           y3="6.84659"
                           yFract="0.77186038"
                           z3="12.66711"
                           zFract="0.47557859"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.77734"
                           xFract="0.99197958"
                           y3="4.5328"
                           yFract="0.51101187"
                           z3="12.68281"
                           zFract="0.47616804"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.05369"
                           xFract="0.41465099"
                           y3="8.32534"
                           yFract="0.93856943"
                           z3="10.4561"
                           zFract="0.39256763"/>
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                           xFract="0.40536563"
                           y3="6.08747"
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                           xFract="0.16094283"
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                           yFract="0.92844683"
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                     <atom elementType="Cu"
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                           x3="5.11334"
                           xFract="0.15417189"
                           y3="6.12148"
                           yFract="0.69011404"
                           z3="10.58791"
                           zFract="0.39751635"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="8.95887"
                           xFract="0.42747572"
                           y3="7.93359"
                           yFract="0.89440492"
                           z3="4.18394"
                           zFract="0.15708337"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.6963"
                           xFract="0.42737226"
                           y3="5.74859"
                           yFract="0.64807574"
                           z3="4.17488"
                           zFract="0.15674321"/>
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                           x3="6.44047"
                           xFract="0.18063659"
                           y3="7.95064"
                           yFract="0.89632708"
                           z3="4.19191"
                           zFract="0.1573826"/>
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                           x3="5.20896"
                           xFract="0.18362084"
                           y3="5.76466"
                           yFract="0.64988741"
                           z3="4.19451"
                           zFract="0.15748021"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.89571"
                           xFract="0.08855549"
                           y3="5.17655"
                           yFract="0.58358597"
                           z3="2.08662"
                           zFract="0.07834082"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.22252"
                           xFract="0.09625158"
                           y3="7.33812"
                           yFract="0.82727374"
                           z3="2.03156"
                           zFract="0.07627363"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.46898"
                           xFract="0.34804747"
                           y3="5.03007"
                           yFract="0.56707233"
                           z3="2.10005"
                           zFract="0.07884504"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.70142"
                           xFract="0.33922746"
                           y3="7.32119"
                           yFract="0.82536511"
                           z3="2.07732"
                           zFract="0.07799166"/>
                     <atom elementType="Cu"
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                           x3="6.49527"
                           xFract="0.24552242"
                           y3="6.89445"
                           yFract="0.77725595"
                           z3="26.59322"
                           zFract="0.99842553"/>
                     <atom elementType="Cu"
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                           x3="5.16897"
                           xFract="0.24394079"
                           y3="4.62529"
                           yFract="0.52143886"
                           z3="26.5686"
                           zFract="0.99750119"/>
                     <atom elementType="Cu"
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                           x3="14.13717"
                           xFract="0.99689346"
                           y3="6.80092"
                           yFract="0.76671171"
                           z3="26.53228"
                           zFract="0.99613758"/>
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                           x3="5.1026"
                           xFract="0.08669674"
                           y3="7.29992"
                           yFract="0.8229672"
                           z3="14.75755"
                           zFract="0.55406283"/>
                     <atom elementType="Cu"
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                           x3="3.99358"
                           xFract="0.10274483"
                           y3="5.09434"
                           yFract="0.5743179"
                           z3="14.80715"
                           zFract="0.55592503"/>
                     <atom elementType="Cu"
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                           x3="5.14079"
                           xFract="0.49805109"
                           y3="0.06844"
                           yFract="0.00771568"
                           z3="26.58321"
                           zFract="0.99804972"/>
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                           x3="8.92789"
                           xFract="0.8401837"
                           y3="0.55829"
                           yFract="0.06293964"
                           z3="14.6745"
                           zFract="0.55094477"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.21091"
                           xFract="0.84270876"
                           y3="2.73575"
                           yFract="0.30841879"
                           z3="14.65752"
                           zFract="0.55030727"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.96132"
                           xFract="0.7475077"
                           y3="2.26031"
                           yFract="0.25481937"
                           z3="12.49926"
                           zFract="0.46927677"/>
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                           x3="7.58804"
                           xFract="0.7385654"
                           y3="0.04036"
                           yFract="0.00455004"
                           z3="12.70039"
                           zFract="0.47682807"/>
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                           xFract="0.49965554"
                           y3="2.27233"
                           yFract="0.25617446"
                           z3="12.53925"
                           zFract="0.47077817"/>
                     <atom elementType="Cu"
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                           x3="5.04838"
                           xFract="0.49228299"
                           y3="0.01071"
                           yFract="0.00120741"
                           z3="12.55424"
                           zFract="0.47134096"/>
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                           id="a72"
                           x3="11.5246"
                           xFract="0.90885902"
                           y3="3.83759"
                           yFract="0.43263635"
                           z3="10.48979"
                           zFract="0.3938325"/>
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                           x3="10.34678"
                           xFract="0.91627065"
                           y3="1.66606"
                           yFract="0.18782572"
                           z3="10.44841"
                           zFract="0.39227891"/>
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                           xFract="0.66211013"
                           y3="3.87152"
                           yFract="0.43646149"
                           z3="10.5083"
                           zFract="0.39452744"/>
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                           xFract="0.65957239"
                           y3="1.67111"
                           yFract="0.18839504"
                           z3="10.42969"
                           zFract="0.39157608"/>
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                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a77"
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                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a79"
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                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a81"
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="5.12124"
                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a84"
                           x3="11.43501"
                           xFract="0.918832"
                           y3="3.50549"
                           yFract="0.39519656"
                           z3="4.23167"
                           zFract="0.15887536"/>
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                           x3="10.20724"
                           xFract="0.92212672"
                           y3="1.32048"
                           yFract="0.14886625"
                           z3="4.24325"
                           zFract="0.15931012"/>
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                           x3="8.92043"
                           xFract="0.6733517"
                           y3="3.50505"
                           yFract="0.39514696"
                           z3="4.1389"
                           zFract="0.15539237"/>
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                           x3="7.68722"
                           xFract="0.67816485"
                           y3="1.28368"
                           yFract="0.14471755"
                           z3="4.21236"
                           zFract="0.15815038"/>
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                           x3="6.37932"
                           xFract="0.58290709"
                           y3="0.70825"
                           yFract="0.0798456"
                           z3="2.13987"
                           zFract="0.08034006"/>
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                           xFract="0.584462"
                           y3="2.84753"
                           yFract="0.32102048"
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                           zFract="0.07751297"/>
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                           xFract="0.845367"
                           y3="0.75325"
                           yFract="0.08491875"
                           z3="2.10227"
                           zFract="0.07892839"/>
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                           xFract="0.83155182"
                           y3="2.96186"
                           yFract="0.33390964"
                           z3="2.07424"
                           zFract="0.07787602"/>
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                           x3="8.94075"
                           xFract="0.73177768"
                           y3="2.50374"
                           yFract="0.28226281"
                           z3="26.62733"
                           zFract="0.99970617"/>
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                           xFract="0.73460991"
                           y3="0.26394"
                           yFract="0.02975566"
                           z3="26.50894"
                           zFract="0.9952613"/>
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                           x3="6.33576"
                           xFract="0.47825393"
                           y3="2.4894"
                           yFract="0.28064617"
                           z3="26.60476"
                           zFract="0.9988588"/>
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                           id="a95"
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                           xFract="0.59303757"
                           y3="2.77261"
                           yFract="0.31257426"
                           z3="14.68135"
                           zFract="0.55120195"/>
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                           x3="6.36544"
                           xFract="0.59362264"
                           y3="0.49411"
                           yFract="0.05570422"
                           z3="14.81767"
                           zFract="0.55632"/>
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                           id="a97"
                           x3="7.69881"
                           xFract="0.48962914"
                           y3="4.64847"
                           yFract="0.52405209"
                           z3="26.60566"
                           zFract="0.99889259"/>
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                           x3="11.46758"
                           xFract="0.83598721"
                           y3="5.03161"
                           yFract="0.56724594"
                           z3="14.74424"
                           zFract="0.55356312"/>
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                           id="a99"
                           x3="12.7506"
                           xFract="0.84243606"
                           y3="7.13946"
                           yFract="0.80487751"
                           z3="14.77211"
                           zFract="0.55460948"/>
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                           id="a100"
                           x3="11.49849"
                           xFract="0.74709437"
                           y3="6.66215"
                           yFract="0.75106727"
                           z3="12.74157"
                           zFract="0.47837414"/>
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                           id="a101"
                           x3="10.23715"
                           xFract="0.7506808"
                           y3="4.41382"
                           yFract="0.49759848"
                           z3="12.60421"
                           zFract="0.47321705"/>
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                           id="a102"
                           x3="8.99698"
                           xFract="0.5018445"
                           y3="6.68026"
                           yFract="0.75310892"
                           z3="12.68298"
                           zFract="0.47617442"/>
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                           id="a103"
                           x3="7.78983"
                           xFract="0.510145"
                           y3="4.44216"
                           yFract="0.50079343"
                           z3="12.51779"
                           zFract="0.46997247"/>
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                           id="a104"
                           x3="14.13538"
                           xFract="0.9112188"
                           y3="8.31773"
                           yFract="0.93771151"
                           z3="10.44672"
                           zFract="0.39221546"/>
                     <atom elementType="Cu"
                           id="a105"
                           x3="12.82868"
                           xFract="0.90918837"
                           y3="6.09048"
                           yFract="0.68661921"
                           z3="10.54832"
                           zFract="0.39602997"/>
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                           id="a106"
                           x3="11.55777"
                           xFract="0.65882374"
                           y3="8.33079"
                           yFract="0.93918385"
                           z3="10.43112"
                           zFract="0.39162977"/>
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                           x3="10.19484"
                           xFract="0.65181074"
                           y3="6.09454"
                           yFract="0.68707692"
                           z3="10.55174"
                           zFract="0.39615837"/>
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                           x3="8.96217"
                           xFract="0.58333365"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="10.24248"
                           xFract="0.58333376"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333376"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="12.80309"
                           xFract="0.83333289"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="11.52279"
                           xFract="0.75000065"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="10.24248"
                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="8.96217"
                           xFract="0.50000054"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="7.68186"
                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="14.11642"
                           xFract="0.92718568"
                           y3="8.00163"
                           yFract="0.90207551"
                           z3="4.16371"
                           zFract="0.15632384"/>
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                           x3="12.79936"
                           xFract="0.92540135"
                           y3="5.75207"
                           yFract="0.64846806"
                           z3="4.29733"
                           zFract="0.16134052"/>
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                           x3="11.61494"
                           xFract="0.68543808"
                           y3="7.95766"
                           yFract="0.89711849"
                           z3="4.20759"
                           zFract="0.15797129"/>
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                           x3="10.2757"
                           xFract="0.68065683"
                           y3="5.72285"
                           yFract="0.6451739"
                           z3="4.22355"
                           zFract="0.1585705"/>
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                           x3="8.9913"
                           xFract="0.5875666"
                           y3="5.14967"
                           yFract="0.58055561"
                           z3="1.99418"
                           zFract="0.07487022"/>
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                           x3="10.40121"
                           xFract="0.60294362"
                           y3="7.31891"
                           yFract="0.82510807"
                           z3="2.04927"
                           zFract="0.07693854"/>
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                           x3="11.61955"
                           xFract="0.84576539"
                           y3="5.12136"
                           yFract="0.57736404"
                           z3="2.14819"
                           zFract="0.08065243"/>
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                           x3="12.94767"
                           xFract="0.84347579"
                           y3="7.46235"
                           yFract="0.84127899"
                           z3="2.02223"
                           zFract="0.07592334"/>
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                           x3="11.49793"
                           xFract="0.73296624"
                           y3="6.91182"
                           yFract="0.77921418"
                           z3="26.60557"
                           zFract="0.99888921"/>
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                           x3="10.25402"
                           xFract="0.73926227"
                           y3="4.64561"
                           yFract="0.52372967"
                           z3="26.59572"
                           zFract="0.9985194"/>
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                           x3="9.09396"
                           xFract="0.50261755"
                           y3="6.83452"
                           yFract="0.77049965"
                           z3="26.6060"
                           zFract="0.99890535"/>
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                           x3="10.22054"
                           xFract="0.59726623"
                           y3="7.1067"
                           yFract="0.80118426"
                           z3="14.90872"
                           zFract="0.55973841"/>
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                           id="a128"
                           x3="9.00097"
                           xFract="0.60106899"
                           y3="4.92688"
                           yFract="0.55543905"
                           z3="14.72232"
                           zFract="0.55274014"/>
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;s6;;s4s8;s4s8s9;s9s10;s11;s11s12;s9s11s12s13;s8s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s21s22s25s26;s25s27;s24s26s28;s1;s2s3s4;s2s5;;s3;s34;s34s35;s4s8s10s34s36;;s6s38;;s8s36s40;s36s40s41;s8s10s36s37s41s42;s10s13s15;s42s43s44;s8s15s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;;s60;s33;s34s35s36;s3s31s34s37s63;;s7;s6s66;s6s7s67;s7s66s68;s3s4s8s9s37s68s69;s2s4s5s69s70;s6s39;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s1s85s87s89;s30s84s86s89s90;;s65s92;s61s92s93;s3s34s66s67s68s70;s2s3s66s69s71s95;s60s61s92s94;s39s67;s38s98;s38s39s98s99;s6s39s67s68s72s74s98s100;s35s36s41s100s101;s8s34s36s37s41s68s70s74s101s102;s38;s38s39s72s100s104;s40s104s105;s40s41s72s74s100s101s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s89s91s119;s52s118s120;s84s91s117s119s120s121;s116s118s121;s62;s33s92s97s124;s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.23204"
                           xFract="0.98312644"
                           y3="0.28127"
                           yFract="0.03170939"
                           z3="0.00842"
                           zFract="0.00031612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89274"
                           xFract="0.34585652"
                           y3="0.60676"
                           yFract="0.06840398"
                           z3="14.75919"
                           zFract="0.5541244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19819"
                           xFract="0.35006529"
                           y3="2.7932"
                           yFract="0.3148955"
                           z3="14.74329"
                           zFract="0.55352745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.80194"
                           xFract="0.24342358"
                           y3="2.2667"
                           yFract="0.25553975"
                           z3="12.67863"
                           zFract="0.4760111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46747"
                           xFract="0.23946091"
                           y3="0.02563"
                           yFract="0.00288944"
                           z3="12.65591"
                           zFract="0.47515809"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.51706"
                           xFract="0.99206982"
                           y3="2.34833"
                           yFract="0.26474243"
                           z3="12.58059"
                           zFract="0.47233025"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.22667"
                           xFract="0.99054895"
                           y3="0.14029"
                           yFract="0.0158158"
                           z3="12.59054"
                           zFract="0.47270382"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.41324"
                           xFract="0.41178672"
                           y3="3.80276"
                           yFract="0.42870973"
                           z3="10.54432"
                           zFract="0.39587979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.1411"
                           xFract="0.40724338"
                           y3="1.67995"
                           yFract="0.18939163"
                           z3="10.44635"
                           zFract="0.39220157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8446"
                           xFract="0.15714294"
                           y3="3.87125"
                           yFract="0.43643105"
                           z3="10.56624"
                           zFract="0.39670276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52763"
                           xFract="0.15256139"
                           y3="1.67147"
                           yFract="0.18843563"
                           z3="10.38508"
                           zFract="0.38990122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.35654"
                           xFract="0.41970323"
                           y3="3.56411"
                           yFract="0.40180518"
                           z3="4.23578"
                           zFract="0.15902967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16559"
                           xFract="0.42463399"
                           y3="1.41385"
                           yFract="0.15939246"
                           z3="4.18681"
                           zFract="0.15719112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8201"
                           xFract="0.16839657"
                           y3="3.62917"
                           yFract="0.40913981"
                           z3="4.17241"
                           zFract="0.15665048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.62092"
                           xFract="0.18146099"
                           y3="1.32036"
                           yFract="0.14885272"
                           z3="4.20801"
                           zFract="0.15798706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36371"
                           xFract="0.09254847"
                           y3="0.72016"
                           yFract="0.0811883"
                           z3="2.18096"
                           zFract="0.08188276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48399"
                           xFract="0.07869383"
                           y3="2.90633"
                           yFract="0.32764938"
                           z3="2.17337"
                           zFract="0.08159779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8703"
                           xFract="0.33992448"
                           y3="0.67313"
                           yFract="0.0758863"
                           z3="2.19402"
                           zFract="0.08237309"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95032"
                           xFract="0.31812686"
                           y3="2.93048"
                           yFract="0.33037197"
                           z3="2.03923"
                           zFract="0.07656159"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.75146"
                           xFract="0.23521897"
                           y3="2.32482"
                           yFract="0.262092"
                           z3="0.03505"
                           zFract="0.00131593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58841"
                           xFract="0.23954288"
                           y3="0.23365"
                           yFract="0.02634088"
                           z3="0.01134"
                           zFract="0.00042575"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.47869"
                           xFract="0.97979684"
                           y3="2.4996"
                           yFract="0.28179608"
                           z3="26.62817"
                           zFract="0.99973771"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60686"
                           xFract="0.09239509"
                           y3="2.87608"
                           yFract="0.3242391"
                           z3="14.63437"
                           zFract="0.54943812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24399"
                           xFract="0.09191877"
                           y3="0.52397"
                           yFract="0.05907053"
                           z3="14.78268"
                           zFract="0.55500632"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.89159"
                           xFract="0.99827968"
                           y3="4.61892"
                           yFract="0.52072073"
                           z3="26.5379"
                           zFract="0.99634858"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.49146"
                           xFract="0.3471296"
                           y3="5.08529"
                           yFract="0.57329764"
                           z3="14.64796"
                           zFract="0.54994834"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.6453"
                           xFract="0.3382899"
                           y3="7.24062"
                           yFract="0.81628193"
                           z3="14.65316"
                           zFract="0.55014357"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34381"
                           xFract="0.24053967"
                           y3="6.72051"
                           yFract="0.75764657"
                           z3="12.60168"
                           zFract="0.47312206"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.14551"
                           xFract="0.24374666"
                           y3="4.5881"
                           yFract="0.51724619"
                           z3="12.5911"
                           zFract="0.47272484"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.05653"
                           xFract="0.98649563"
                           y3="6.84571"
                           yFract="0.77176117"
                           z3="12.6675"
                           zFract="0.47559323"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.78197"
                           xFract="0.99236059"
                           y3="4.53406"
                           yFract="0.51115391"
                           z3="12.69686"
                           zFract="0.47669553"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.06198"
                           xFract="0.41522306"
                           y3="8.32955"
                           yFract="0.93904405"
                           z3="10.46041"
                           zFract="0.39272944"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.67262"
                           xFract="0.4056409"
                           y3="6.0931"
                           yFract="0.68691458"
                           z3="10.6398"
                           zFract="0.39946453"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.40005"
                           xFract="0.16013042"
                           y3="8.24442"
                           yFract="0.9294468"
                           z3="10.53291"
                           zFract="0.39545141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.1003"
                           xFract="0.15297993"
                           y3="6.12004"
                           yFract="0.6899517"
                           z3="10.59989"
                           zFract="0.39796613"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.95894"
                           xFract="0.42810881"
                           y3="7.92248"
                           yFract="0.89315242"
                           z3="4.18331"
                           zFract="0.15705971"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.70112"
                           xFract="0.42782312"
                           y3="5.74894"
                           yFract="0.64811519"
                           z3="4.17795"
                           zFract="0.15685848"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.4414"
                           xFract="0.18113324"
                           y3="7.94344"
                           yFract="0.89551538"
                           z3="4.18346"
                           zFract="0.15706535"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.21224"
                           xFract="0.18408707"
                           y3="5.76207"
                           yFract="0.64959542"
                           z3="4.19493"
                           zFract="0.15749598"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.89138"
                           xFract="0.08826464"
                           y3="5.17421"
                           yFract="0.58332216"
                           z3="2.0895"
                           zFract="0.07844895"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.21932"
                           xFract="0.09614152"
                           y3="7.33453"
                           yFract="0.82686901"
                           z3="2.03631"
                           zFract="0.07645196"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.47168"
                           xFract="0.34826655"
                           y3="5.03086"
                           yFract="0.56716139"
                           z3="2.08869"
                           zFract="0.07841854"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.6937"
                           xFract="0.33932659"
                           y3="7.30606"
                           yFract="0.82365941"
                           z3="2.09316"
                           zFract="0.07858636"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.48845"
                           xFract="0.24495803"
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               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.22854"
                           xFract="0.98248711"
                           y3="0.28655"
                           yFract="0.03230464"
                           z3="0.0154"
                           zFract="0.00057818"/>
                     <atom elementType="Cu"
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                           x3="3.89544"
                           xFract="0.34637942"
                           y3="0.60216"
                           yFract="0.06788539"
                           z3="14.76855"
                           zFract="0.55447582"/>
                     <atom elementType="Cu"
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                           x3="5.20415"
                           xFract="0.35076894"
                           y3="2.79104"
                           yFract="0.31465199"
                           z3="14.74639"
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                     <atom elementType="Cu"
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                           x3="3.81495"
                           xFract="0.24565599"
                           y3="2.24963"
                           yFract="0.25361534"
                           z3="12.68143"
                           zFract="0.47611623"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.47539"
                           xFract="0.24015524"
                           y3="0.02703"
                           yFract="0.00304727"
                           z3="12.65723"
                           zFract="0.47520765"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.51731"
                           xFract="0.99178815"
                           y3="2.35376"
                           yFract="0.26535459"
                           z3="12.59391"
                           zFract="0.47283034"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2316"
                           xFract="0.99079184"
                           y3="0.14452"
                           yFract="0.01629267"
                           z3="12.59688"
                           zFract="0.47294185"/>
                     <atom elementType="Cu"
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                           x3="6.40965"
                           xFract="0.41081673"
                           y3="3.81375"
                           yFract="0.42994871"
                           z3="10.55101"
                           zFract="0.39613096"/>
                     <atom elementType="Cu"
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                           x3="5.1415"
                           xFract="0.40737713"
                           y3="1.67827"
                           yFract="0.18920223"
                           z3="10.45261"
                           zFract="0.3924366"/>
                     <atom elementType="Cu"
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                           x3="3.84549"
                           xFract="0.15724393"
                           y3="3.8710"
                           yFract="0.43640287"
                           z3="10.57137"
                           zFract="0.39689536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52835"
                           xFract="0.15289267"
                           y3="1.66684"
                           yFract="0.18791366"
                           z3="10.39301"
                           zFract="0.39019895"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36116"
                           xFract="0.4200844"
                           y3="3.56535"
                           yFract="0.40194497"
                           z3="4.22776"
                           zFract="0.15872856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16756"
                           xFract="0.42504447"
                           y3="1.40998"
                           yFract="0.15895617"
                           z3="4.19066"
                           zFract="0.15733566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81218"
                           xFract="0.16759288"
                           y3="3.62971"
                           yFract="0.40920069"
                           z3="4.1711"
                           zFract="0.1566013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.61053"
                           xFract="0.18042855"
                           y3="1.32068"
                           yFract="0.1488888"
                           z3="4.2005"
                           zFract="0.1577051"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36374"
                           xFract="0.09261058"
                           y3="0.71911"
                           yFract="0.08106992"
                           z3="2.17055"
                           zFract="0.08149192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.49644"
                           xFract="0.07986538"
                           y3="2.90711"
                           yFract="0.32773732"
                           z3="2.17925"
                           zFract="0.08181856"/>
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                           id="a26"
                           x3="3.87299"
                           xFract="0.339956"
                           y3="0.67723"
                           yFract="0.07634852"
                           z3="2.19482"
                           zFract="0.08240312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.9493"
                           xFract="0.31744386"
                           y3="2.94083"
                           yFract="0.33153879"
                           z3="2.03512"
                           zFract="0.07640729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.73345"
                           xFract="0.23350006"
                           y3="2.32412"
                           yFract="0.26201308"
                           z3="0.03341"
                           zFract="0.00125436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.5876"
                           xFract="0.2387778"
                           y3="0.24582"
                           yFract="0.02771288"
                           z3="0.00793"
                           zFract="0.00029773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.47682"
                           xFract="0.97962385"
                           y3="2.49943"
                           yFract="0.28177691"
                           z3="26.61881"
                           zFract="0.99938629"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6021"
                           xFract="0.09191683"
                           y3="2.87632"
                           yFract="0.32426616"
                           z3="14.64749"
                           zFract="0.5499307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24339"
                           xFract="0.09179255"
                           y3="0.52517"
                           yFract="0.05920581"
                           z3="14.78536"
                           zFract="0.55510694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.89112"
                           xFract="0.99755399"
                           y3="4.63098"
                           yFract="0.52208033"
                           z3="26.54361"
                           zFract="0.99656296"/>
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                           xFract="0.34748928"
                           y3="5.08847"
                           yFract="0.57365614"
                           z3="14.64546"
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                           xFract="0.3392537"
                           y3="7.23672"
                           yFract="0.81584226"
                           z3="14.65879"
                           zFract="0.55035495"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.82648458"
                           z3="2.04118"
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                     <atom elementType="Cu"
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                           z3="2.07739"
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                           yFract="0.82198301"
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                           z3="26.5910"
                           zFract="0.99834219"/>
                     <atom elementType="Cu"
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                           xFract="0.24389893"
                           y3="4.63859"
                           yFract="0.52293826"
                           z3="26.55818"
                           zFract="0.99710998"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.14854"
                           xFract="0.99801256"
                           y3="6.80076"
                           yFract="0.76669367"
                           z3="26.54312"
                           zFract="0.99654456"/>
                     <atom elementType="Cu"
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                           x3="5.12044"
                           xFract="0.08804167"
                           y3="7.30696"
                           yFract="0.82376087"
                           z3="14.7420"
                           zFract="0.55347902"/>
                     <atom elementType="Cu"
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                           xFract="0.10538288"
                           y3="5.07863"
                           yFract="0.57254681"
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                           zFract="0.55607784"/>
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                           x3="5.1007"
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                           y3="0.07356"
                           yFract="0.00829289"
                           z3="26.59107"
                           zFract="0.99834481"/>
                     <atom elementType="Cu"
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                           x3="8.94477"
                           xFract="0.84144844"
                           y3="0.56509"
                           yFract="0.06370625"
                           z3="14.69091"
                           zFract="0.55156087"/>
                     <atom elementType="Cu"
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               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.22535"
                           xFract="0.98190453"
                           y3="0.29136"
                           yFract="0.0328469"
                           z3="0.02224"
                           zFract="0.00083499"/>
                     <atom elementType="Cu"
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                           x3="3.89766"
                           xFract="0.34686053"
                           y3="0.59747"
                           yFract="0.06735666"
                           z3="14.7775"
                           zFract="0.55481184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.20991"
                           xFract="0.35144009"
                           y3="2.78911"
                           yFract="0.31443441"
                           z3="14.74912"
                           zFract="0.55374633"/>
                     <atom elementType="Cu"
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                           x3="3.82832"
                           xFract="0.24791904"
                           y3="2.23264"
                           yFract="0.25169995"
                           z3="12.68341"
                           zFract="0.47619056"/>
                     <atom elementType="Cu"
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                           x3="2.48396"
                           xFract="0.240895"
                           y3="0.02875"
                           yFract="0.00324117"
                           z3="12.65829"
                           zFract="0.47524745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.51795"
                           xFract="0.99158853"
                           y3="2.35841"
                           yFract="0.26587882"
                           z3="12.60706"
                           zFract="0.47332405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.23641"
                           xFract="0.99103767"
                           y3="0.14849"
                           yFract="0.01674024"
                           z3="12.60309"
                           zFract="0.473175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.40606"
                           xFract="0.40982194"
                           y3="3.82518"
                           yFract="0.43123729"
                           z3="10.55702"
                           zFract="0.3963566"/>
                     <atom elementType="Cu"
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                           x3="5.1416"
                           xFract="0.40750583"
                           y3="1.67616"
                           yFract="0.18896436"
                           z3="10.45917"
                           zFract="0.39268289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8462"
                           xFract="0.15733918"
                           y3="3.87054"
                           yFract="0.43635101"
                           z3="10.5762"
                           zFract="0.3970767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.52979"
                           xFract="0.15332976"
                           y3="1.66158"
                           yFract="0.18732066"
                           z3="10.40181"
                           zFract="0.39052934"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.36615"
                           xFract="0.42050056"
                           y3="3.56661"
                           yFract="0.40208702"
                           z3="4.21917"
                           zFract="0.15840605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16926"
                           xFract="0.42544494"
                           y3="1.40582"
                           yFract="0.15848718"
                           z3="4.19462"
                           zFract="0.15748434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80435"
                           xFract="0.16681037"
                           y3="3.63003"
                           yFract="0.40923676"
                           z3="4.16997"
                           zFract="0.15655887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.60004"
                           xFract="0.17936662"
                           y3="1.32135"
                           yFract="0.14896433"
                           z3="4.1934"
                           zFract="0.15743854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36326"
                           xFract="0.092637"
                           y3="0.71781"
                           yFract="0.08092336"
                           z3="2.15981"
                           zFract="0.08108869"/>
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                           id="a25"
                           x3="2.50896"
                           xFract="0.08103476"
                           y3="2.90805"
                           yFract="0.32784329"
                           z3="2.18467"
                           zFract="0.08202205"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.87565"
                           xFract="0.34000545"
                           y3="0.68096"
                           yFract="0.07676903"
                           z3="2.19495"
                           zFract="0.082408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.94938"
                           xFract="0.3168722"
                           y3="2.95111"
                           yFract="0.33269772"
                           z3="2.03144"
                           zFract="0.07626912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.71606"
                           xFract="0.23181463"
                           y3="2.3239"
                           yFract="0.26198828"
                           z3="0.03154"
                           zFract="0.00118415"/>
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                           id="a29"
                           x3="2.58636"
                           xFract="0.23801639"
                           y3="0.25718"
                           yFract="0.02899357"
                           z3="0.00474"
                           zFract="0.00017796"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.47517"
                           xFract="0.97949432"
                           y3="2.49887"
                           yFract="0.28171378"
                           z3="26.60956"
                           zFract="0.99903901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59714"
                           xFract="0.09142581"
                           y3="2.87644"
                           yFract="0.32427969"
                           z3="14.66111"
                           zFract="0.55044205"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24319"
                           xFract="0.09166198"
                           y3="0.52714"
                           yFract="0.0594279"
                           z3="14.7878"
                           zFract="0.55519855"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.89021"
                           xFract="0.99679098"
                           y3="4.64294"
                           yFract="0.52342866"
                           z3="26.54978"
                           zFract="0.99679461"/>
                     <atom elementType="Cu"
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                           xFract="0.3478587"
                           y3="5.0912"
                           yFract="0.57396391"
                           z3="14.64293"
                           zFract="0.5497595"/>
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                           xFract="0.34023656"
                           y3="7.23314"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.82612495"
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                           y3="5.03352"
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                           yFract="0.82035059"
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                     <atom elementType="Cu"
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                           z3="26.58985"
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                     <atom elementType="Cu"
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                           xFract="0.24382835"
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                           yFract="0.52370036"
                           z3="26.55344"
                           zFract="0.99693202"/>
                     <atom elementType="Cu"
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                           x3="14.15402"
                           xFract="0.9985194"
                           y3="6.80126"
                           yFract="0.76675004"
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                           zFract="0.99676119"/>
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                           xFract="0.08872794"
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                           yFract="0.82410471"
                           z3="14.73422"
                           zFract="0.55318692"/>
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                           xFract="0.10662744"
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                           z3="14.81259"
                           zFract="0.55612927"/>
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                           xFract="0.49166859"
                           y3="0.07804"
                           yFract="0.00879795"
                           z3="26.59551"
                           zFract="0.99851151"/>
                     <atom elementType="Cu"
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                           xFract="0.84204705"
                           y3="0.5685"
                           yFract="0.06409068"
                           z3="14.69924"
                           zFract="0.55187362"/>
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               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="10.22247"
                           xFract="0.98137983"
                           y3="0.29568"
                           yFract="0.03333392"
                           z3="0.02888"
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                     <atom elementType="Cu"
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                           x3="3.89938"
                           xFract="0.34729564"
                           y3="0.59273"
                           yFract="0.06682229"
                           z3="14.78603"
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                           x3="5.21546"
                           xFract="0.35207947"
                           y3="2.78738"
                           yFract="0.31423938"
                           z3="14.75147"
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                     <atom elementType="Cu"
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                           x3="3.84189"
                           xFract="0.25018639"
                           y3="2.21592"
                           yFract="0.249815"
                           z3="12.68469"
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                     <atom elementType="Cu"
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                           xFract="0.24167053"
                           y3="0.03084"
                           yFract="0.00347679"
                           z3="12.65911"
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                     <atom elementType="Cu"
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                           x3="11.51901"
                           xFract="0.991475"
                           y3="2.36226"
                           yFract="0.26631285"
                           z3="12.6200"
                           zFract="0.47380988"/>
                     <atom elementType="Cu"
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                           x3="10.24107"
                           xFract="0.99128464"
                           y3="0.15218"
                           yFract="0.01715624"
                           z3="12.60916"
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                     <atom elementType="Cu"
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                           x3="6.40249"
                           xFract="0.40880938"
                           y3="3.83696"
                           yFract="0.43256532"
                           z3="10.56233"
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                     <atom elementType="Cu"
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                           xFract="0.40762595"
                           y3="1.6737"
                           yFract="0.18868703"
                           z3="10.46597"
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                           xFract="0.15742129"
                           y3="3.86988"
                           yFract="0.43627661"
                           z3="10.58074"
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                     <atom elementType="Cu"
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                           x3="2.5319"
                           xFract="0.15386326"
                           y3="1.65577"
                           yFract="0.18666566"
                           z3="10.41142"
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                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
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                           z3="8.36295"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.37148"
                           xFract="0.42094992"
                           y3="3.56787"
                           yFract="0.40222906"
                           z3="4.21007"
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                     <atom elementType="Cu"
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                           x3="5.17067"
                           xFract="0.42583062"
                           y3="1.40142"
                           yFract="0.15799114"
                           z3="4.19864"
                           zFract="0.15763527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79672"
                           xFract="0.16606149"
                           y3="3.6301"
                           yFract="0.40924466"
                           z3="4.16908"
                           zFract="0.15652546"/>
                     <atom elementType="Cu"
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                           x3="2.58953"
                           xFract="0.17828695"
                           y3="1.3223"
                           yFract="0.14907143"
                           z3="4.18676"
                           zFract="0.15718924"/>
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                           x3="1.36227"
                           xFract="0.09262659"
                           y3="0.71628"
                           yFract="0.08075088"
                           z3="2.14879"
                           zFract="0.08067495"/>
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                           xFract="0.08218689"
                           y3="2.90914"
                           yFract="0.32796617"
                           z3="2.18957"
                           zFract="0.08220601"/>
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                           xFract="0.34007061"
                           y3="0.68429"
                           yFract="0.07714444"
                           z3="2.19445"
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                           x3="4.95057"
                           xFract="0.31641569"
                           y3="2.96127"
                           yFract="0.33384312"
                           z3="2.02816"
                           zFract="0.07614598"/>
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                           x3="3.69943"
                           xFract="0.23016958"
                           y3="2.32428"
                           yFract="0.26203112"
                           z3="0.02948"
                           zFract="0.00110681"/>
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                           x3="2.5846"
                           xFract="0.23725776"
                           y3="0.26759"
                           yFract="0.03016715"
                           z3="0.00176"
                           zFract="0.00006608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4737"
                           xFract="0.9794004"
                           y3="2.49799"
                           yFract="0.28161457"
                           z3="26.60048"
                           zFract="0.99869811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5921"
                           xFract="0.09093599"
                           y3="2.8764"
                           yFract="0.32427518"
                           z3="14.67512"
                           zFract="0.55096805"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24345"
                           xFract="0.09153348"
                           y3="0.52987"
                           yFract="0.05973567"
                           z3="14.78999"
                           zFract="0.55528077"/>
                     <atom elementType="Cu"
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                           x3="12.88885"
                           xFract="0.99599249"
                           y3="4.65475"
                           yFract="0.52476008"
                           z3="26.55639"
                           zFract="0.99704278"/>
                     <atom elementType="Cu"
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                           xFract="0.34823803"
                           y3="5.09346"
                           yFract="0.57421869"
                           z3="14.64038"
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                     <atom elementType="Cu"
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                           zFract="0.99698421"/>
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                           y3="7.31269"
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                           y3="0.0837"
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                           z3="26.60026"
                           zFract="0.99868985"/>
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                           xFract="0.84261892"
                           y3="0.57183"
                           yFract="0.06446609"
                           z3="14.70758"
                           zFract="0.55218674"/>
                     <atom elementType="Cu"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.21989"
                           xFract="0.98091374"
                           y3="0.29948"
                           yFract="0.03376232"
                           z3="0.03524"
                           zFract="0.00132306"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.90058"
                           xFract="0.34767942"
                           y3="0.5880"
                           yFract="0.06628904"
                           z3="14.79414"
                           zFract="0.55543658"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.22078"
                           xFract="0.35268512"
                           y3="2.78585"
                           yFract="0.31406689"
                           z3="14.75346"
                           zFract="0.55390927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85549"
                           xFract="0.25243299"
                           y3="2.19962"
                           yFract="0.24797739"
                           z3="12.68537"
                           zFract="0.47626415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.50281"
                           xFract="0.24248003"
                           y3="0.03328"
                           yFract="0.00375187"
                           z3="12.65975"
                           zFract="0.47530226"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.52051"
                           xFract="0.99144953"
                           y3="2.36531"
                           yFract="0.2666567"
                           z3="12.63269"
                           zFract="0.47428631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.24555"
                           xFract="0.99152926"
                           y3="0.1556"
                           yFract="0.01754179"
                           z3="12.61507"
                           zFract="0.47362478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39898"
                           xFract="0.40778745"
                           y3="3.84901"
                           yFract="0.4339238"
                           z3="10.56692"
                           zFract="0.39672829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.14094"
                           xFract="0.40773507"
                           y3="1.67095"
                           yFract="0.188377"
                           z3="10.47292"
                           zFract="0.39319912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84683"
                           xFract="0.15748693"
                           y3="3.86901"
                           yFract="0.43617853"
                           z3="10.58498"
                           zFract="0.39740634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53463"
                           xFract="0.15448323"
                           y3="1.6495"
                           yFract="0.18595881"
                           z3="10.42176"
                           zFract="0.39127835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.3771"
                           xFract="0.42142928"
                           y3="3.5691"
                           yFract="0.40236773"
                           z3="4.20052"
                           zFract="0.15770585"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17179"
                           xFract="0.4261987"
                           y3="1.39683"
                           yFract="0.15747368"
                           z3="4.20269"
                           zFract="0.15778732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78939"
                           xFract="0.16535655"
                           y3="3.62991"
                           yFract="0.40922324"
                           z3="4.16848"
                           zFract="0.15650293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57905"
                           xFract="0.17719724"
                           y3="1.32348"
                           yFract="0.14920446"
                           z3="4.18063"
                           zFract="0.15695909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.36076"
                           xFract="0.09257724"
                           y3="0.71454"
                           yFract="0.08055472"
                           z3="2.13755"
                           zFract="0.08025296"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53354"
                           xFract="0.08330323"
                           y3="2.91038"
                           yFract="0.32810596"
                           z3="2.19387"
                           zFract="0.08236745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88069"
                           xFract="0.34014578"
                           y3="0.6872"
                           yFract="0.0774725"
                           z3="2.19336"
                           zFract="0.08234831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95288"
                           xFract="0.31607923"
                           y3="2.97124"
                           yFract="0.33496711"
                           z3="2.02526"
                           zFract="0.0760371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.68369"
                           xFract="0.22857196"
                           y3="2.32536"
                           yFract="0.26215288"
                           z3="0.02724"
                           zFract="0.00102271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58223"
                           xFract="0.23650215"
                           y3="0.27689"
                           yFract="0.0312156"
                           z3="26.63413"
                           zFract="0.99996147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.47233"
                           xFract="0.97932978"
                           y3="2.49687"
                           yFract="0.28148831"
                           z3="26.59161"
                           zFract="0.99836509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58705"
                           xFract="0.0904576"
                           y3="2.87614"
                           yFract="0.32424587"
                           z3="14.68941"
                           zFract="0.55150456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24422"
                           xFract="0.09141193"
                           y3="0.53336"
                           yFract="0.06012912"
                           z3="14.79196"
                           zFract="0.55535473"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.88703"
                           xFract="0.99516149"
                           y3="4.66634"
                           yFract="0.52606669"
                           z3="26.56341"
                           zFract="0.99730634"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.51254"
                           xFract="0.34862739"
                           y3="5.09523"
                           yFract="0.57441824"
                           z3="14.6378"
                           zFract="0.54956689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.67777"
                           xFract="0.34222157"
                           y3="7.22711"
                           yFract="0.81475886"
                           z3="14.67775"
                           zFract="0.55106679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34348"
                           xFract="0.23632211"
                           y3="6.79476"
                           yFract="0.76601725"
                           z3="12.56803"
                           zFract="0.47185869"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.15155"
                           xFract="0.24335724"
                           y3="4.60547"
                           yFract="0.51920442"
                           z3="12.59756"
                           zFract="0.47296738"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.04134"
                           xFract="0.98550581"
                           y3="6.83696"
                           yFract="0.77077473"
                           z3="12.6677"
                           zFract="0.47560074"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.80564"
                           xFract="0.99440437"
                           y3="4.5388"
                           yFract="0.51168828"
                           z3="12.74842"
                           zFract="0.47863132"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.08472"
                           xFract="0.41671382"
                           y3="8.34249"
                           yFract="0.94050286"
                           z3="10.47871"
                           zFract="0.3934165"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.69726"
                           xFract="0.40694908"
                           y3="6.11257"
                           yFract="0.68910956"
                           z3="10.62004"
                           zFract="0.39872265"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.39077"
                           xFract="0.15710889"
                           y3="8.28195"
                           yFract="0.9336778"
                           z3="10.55548"
                           zFract="0.39629878"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.04969"
                           xFract="0.14868811"
                           y3="6.10852"
                           yFract="0.68865297"
                           z3="10.63711"
                           zFract="0.39936353"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.96517"
                           xFract="0.43080437"
                           y3="7.88545"
                           yFract="0.88897779"
                           z3="4.17891"
                           zFract="0.15689452"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.72253"
                           xFract="0.42986834"
                           y3="5.74974"
                           yFract="0.64820538"
                           z3="4.18853"
                           zFract="0.1572557"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.4433"
                           xFract="0.18250811"
                           y3="7.92234"
                           yFract="0.89313664"
                           z3="4.15064"
                           zFract="0.15583314"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.21872"
                           xFract="0.1850647"
                           y3="5.75595"
                           yFract="0.64890548"
                           z3="4.19329"
                           zFract="0.15743441"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.87243"
                           xFract="0.08681246"
                           y3="5.16715"
                           yFract="0.58252624"
                           z3="2.10028"
                           zFract="0.07885368"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.20426"
                           xFract="0.09536393"
                           y3="7.32224"
                           yFract="0.82548348"
                           z3="2.05608"
                           zFract="0.07719422"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.47716"
                           xFract="0.3484256"
                           y3="5.03753"
                           yFract="0.56791334"
                           z3="2.04473"
                           zFract="0.07676809"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.66853"
                           xFract="0.34006807"
                           y3="7.24931"
                           yFract="0.81726161"
                           z3="2.15217"
                           zFract="0.08080185"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.4606"
                           xFract="0.24272147"
                           y3="6.88409"
                           yFract="0.776088"
                           z3="26.58767"
                           zFract="0.99821716"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.18474"
                           xFract="0.24358479"
                           y3="4.65892"
                           yFract="0.52523019"
                           z3="26.54489"
                           zFract="0.99661102"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.16441"
                           xFract="0.99940247"
                           y3="6.80359"
                           yFract="0.76701271"
                           z3="26.56094"
                           zFract="0.9972136"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.14633"
                           xFract="0.090119"
                           y3="7.31495"
                           yFract="0.82466163"
                           z3="14.71876"
                           zFract="0.55260648"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.03349"
                           xFract="0.10894286"
                           y3="5.05351"
                           yFract="0.56971487"
                           z3="14.81413"
                           zFract="0.55618709"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.04292"
                           xFract="0.48725455"
                           y3="0.09046"
                           yFract="0.01019814"
                           z3="26.6053"
                           zFract="0.99887907"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="8.96805"
                           xFract="0.84316272"
                           y3="0.5750"
                           yFract="0.06482347"
                           z3="14.71587"
                           zFract="0.55249798"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.18611"
                           xFract="0.84053888"
                           y3="2.73129"
                           yFract="0.30791599"
                           z3="14.70651"
                           zFract="0.55214657"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="8.96801"
                           xFract="0.74915125"
                           y3="2.24274"
                           yFract="0.25283859"
                           z3="12.47559"
                           zFract="0.46838809"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.56154"
                           xFract="0.73696965"
                           y3="0.02277"
                           yFract="0.00256701"
                           z3="12.69058"
                           zFract="0.47645976"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.42437"
                           xFract="0.50074751"
                           y3="2.24383"
                           yFract="0.25296147"
                           z3="12.54878"
                           zFract="0.47113597"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="5.06426"
                           xFract="0.49108714"
                           y3="0.05943"
                           yFract="0.00669993"
                           z3="12.57919"
                           zFract="0.47227769"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.48081"
                           xFract="0.90499799"
                           y3="3.83024"
                           yFract="0.43180773"
                           z3="10.53855"
                           zFract="0.39566316"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.31902"
                           xFract="0.9120356"
                           y3="1.69311"
                           yFract="0.19087524"
                           z3="10.45911"
                           zFract="0.39268063"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="9.04257"
                           xFract="0.66546538"
                           y3="3.85651"
                           yFract="0.43476932"
                           z3="10.51061"
                           zFract="0.39461417"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.68942"
                           xFract="0.65537126"
                           y3="1.69186"
                           yFract="0.19073432"
                           z3="10.4613"
                           zFract="0.39276286"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.40155"
                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="3.84093"
                           xFract="0.25000022"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.38295"
                           xFract="0.42193392"
                           y3="3.57028"
                           yFract="0.40250076"
                           z3="4.19058"
                           zFract="0.15733266"/>
                     <atom elementType="Cu"
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                           xFract="0.42654651"
                           y3="1.39208"
                           yFract="0.15693818"
                           z3="4.20673"
                           zFract="0.157939"/>
                     <atom elementType="Cu"
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                           x3="3.78247"
                           xFract="0.16470687"
                           y3="3.62945"
                           yFract="0.40917138"
                           z3="4.16821"
                           zFract="0.15649279"/>
                     <atom elementType="Cu"
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                           xFract="0.17611234"
                           y3="1.3248"
                           yFract="0.14935327"
                           z3="4.17503"
                           zFract="0.15674885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35874"
                           xFract="0.09248881"
                           y3="0.71261"
                           yFract="0.08033714"
                           z3="2.12617"
                           zFract="0.0798257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.54527"
                           xFract="0.0843718"
                           y3="2.91174"
                           yFract="0.32825929"
                           z3="2.19752"
                           zFract="0.08250449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88295"
                           xFract="0.34022664"
                           y3="0.68968"
                           yFract="0.07775209"
                           z3="2.19173"
                           zFract="0.08228711"/>
                     <atom elementType="Cu"
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                           x3="4.95631"
                           xFract="0.31586564"
                           y3="2.98097"
                           yFract="0.33606403"
                           z3="2.02273"
                           zFract="0.07594211"/>
                     <atom elementType="Cu"
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                           xFract="0.22702828"
                           y3="2.32725"
                           yFract="0.26236595"
                           z3="0.02484"
                           zFract="0.0009326"/>
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                           xFract="0.23574876"
                           y3="0.28499"
                           yFract="0.03212877"
                           z3="26.6315"
                           zFract="0.99986273"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.97927475"
                           y3="2.49556"
                           yFract="0.28134062"
                           z3="26.58297"
                           zFract="0.9980407"/>
                     <atom elementType="Cu"
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                           xFract="0.09000014"
                           y3="2.87563"
                           yFract="0.32418837"
                           z3="14.70392"
                           zFract="0.55204933"/>
                     <atom elementType="Cu"
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                           xFract="0.09130252"
                           y3="0.53757"
                           yFract="0.06060374"
                           z3="14.79369"
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                     <atom elementType="Cu"
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                           xFract="0.99429997"
                           y3="4.67764"
                           yFract="0.52734062"
                           z3="26.57082"
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                     <atom elementType="Cu"
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                           xFract="0.34902527"
                           y3="5.09652"
                           yFract="0.57456367"
                           z3="14.63521"
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                           xFract="0.34320513"
                           y3="7.22473"
                           yFract="0.81449055"
                           z3="14.68469"
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                           xFract="0.23540513"
                           y3="6.8125"
                           yFract="0.76801719"
                           z3="12.56132"
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                     <atom elementType="Cu"
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                           xFract="0.24332894"
                           y3="4.60786"
                           yFract="0.51947387"
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                           zFract="0.47306837"/>
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                           xFract="0.98535623"
                           y3="6.83369"
                           yFract="0.77040608"
                           z3="12.66769"
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                           xFract="0.99504796"
                           y3="4.53968"
                           yFract="0.51178749"
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                           zFract="0.47906308"/>
                     <atom elementType="Cu"
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                           xFract="0.41687505"
                           y3="8.34467"
                           yFract="0.94074863"
                           z3="10.48347"
                           zFract="0.39359521"/>
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                           xFract="0.40730478"
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                           yFract="0.68956389"
                           z3="10.61278"
                           zFract="0.39845008"/>
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                           xFract="0.15641894"
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                           yFract="0.93475894"
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                           xFract="0.14777184"
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                           z3="10.64333"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           z3="8.36295"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           yFract="0.88820667"
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                           xFract="0.09508864"
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                           xFract="0.66597248"
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                     <bond atomRefs2="a116 a123" order="S"/>
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                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="10.21568"
                           xFract="0.98016337"
                           y3="0.3055"
                           yFract="0.03444099"
                           z3="0.0469"
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                     <atom elementType="Cu"
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                           x3="3.90141"
                           xFract="0.3482875"
                           y3="0.57865"
                           yFract="0.06523496"
                           z3="14.80916"
                           zFract="0.5560005"/>
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                           x3="5.23067"
                           xFract="0.35379388"
                           y3="2.78331"
                           yFract="0.31378054"
                           z3="14.75635"
                           zFract="0.55401778"/>
                     <atom elementType="Cu"
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                           x3="3.88215"
                           xFract="0.25676131"
                           y3="2.16901"
                           yFract="0.24452653"
                           z3="12.68541"
                           zFract="0.47626565"/>
                     <atom elementType="Cu"
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                           x3="2.52363"
                           xFract="0.2441734"
                           y3="0.0393"
                           yFract="0.00443054"
                           z3="12.66055"
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                     <atom elementType="Cu"
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                           x3="11.5249"
                           xFract="0.99166562"
                           y3="2.36908"
                           yFract="0.26708171"
                           z3="12.65722"
                           zFract="0.47520728"/>
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                           x3="10.25383"
                           xFract="0.99200057"
                           y3="0.16158"
                           yFract="0.01821596"
                           z3="12.62635"
                           zFract="0.47404828"/>
                     <atom elementType="Cu"
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                           x3="6.39226"
                           xFract="0.40574357"
                           y3="3.87363"
                           yFract="0.43669937"
                           z3="10.57391"
                           zFract="0.39699073"/>
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                           x3="5.13927"
                           xFract="0.40791587"
                           y3="1.66485"
                           yFract="0.18768931"
                           z3="10.48701"
                           zFract="0.39372812"/>
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                           x3="3.84611"
                           xFract="0.15755417"
                           y3="3.86657"
                           yFract="0.43590345"
                           z3="10.59256"
                           zFract="0.39769093"/>
                     <atom elementType="Cu"
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                           x3="2.54166"
                           xFract="0.15593451"
                           y3="1.63593"
                           yFract="0.18442897"
                           z3="10.44438"
                           zFract="0.39212761"/>
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                           xFract="0.08333322"
                           y3="0.73919"
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                           z3="8.36295"
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                           xFract="0.08333333"
                           y3="2.95675"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333332"
                           y3="0.73919"
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                           z3="8.36295"
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                           xFract="0.33333343"
                           y3="2.95675"
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                           z3="8.36295"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
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                           zFract="0.23548614"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.42246203"
                           y3="3.57139"
                           yFract="0.4026259"
                           z3="4.18032"
                           zFract="0.15694746"/>
                     <atom elementType="Cu"
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                           x3="5.17315"
                           xFract="0.42687262"
                           y3="1.38723"
                           yFract="0.15639141"
                           z3="4.2107"
                           zFract="0.15808805"/>
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                           id="a22"
                           x3="3.77605"
                           xFract="0.16412121"
                           y3="3.62872"
                           yFract="0.40908908"
                           z3="4.16831"
                           zFract="0.15649655"/>
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                           id="a23"
                           x3="2.55852"
                           xFract="0.17503783"
                           y3="1.32623"
                           yFract="0.14951449"
                           z3="4.16998"
                           zFract="0.15655925"/>
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                           y3="0.71051"
                           yFract="0.08010039"
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                           xFract="0.08537893"
                           y3="2.91322"
                           yFract="0.32842614"
                           z3="2.20045"
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                           x3="3.88497"
                           xFract="0.3403083"
                           y3="0.69173"
                           yFract="0.0779832"
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                           x3="4.96084"
                           xFract="0.31577468"
                           y3="2.99043"
                           yFract="0.33713052"
                           z3="2.02054"
                           zFract="0.07585989"/>
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                           x3="3.65536"
                           xFract="0.22554223"
                           y3="2.33004"
                           yFract="0.26268048"
                           z3="0.02232"
                           zFract="0.00083799"/>
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                           x3="2.57538"
                           xFract="0.23499348"
                           y3="0.29179"
                           yFract="0.03289537"
                           z3="26.6290"
                           zFract="0.99976887"/>
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                           x3="11.46967"
                           xFract="0.97922396"
                           y3="2.49414"
                           yFract="0.28118054"
                           z3="26.57461"
                           zFract="0.99772683"/>
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                           id="a31"
                           x3="2.57725"
                           xFract="0.08957352"
                           y3="2.87485"
                           yFract="0.32410044"
                           z3="14.71856"
                           zFract="0.55259898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24745"
                           xFract="0.0912132"
                           y3="0.54248"
                           yFract="0.06115728"
                           z3="14.79522"
                           zFract="0.55547713"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.88197"
                           xFract="0.99341215"
                           y3="4.68861"
                           yFract="0.52857733"
                           z3="26.57857"
                           zFract="0.99787551"/>
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                           yFract="0.81427184"
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                           yFract="0.51965875"
                           z3="12.60343"
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                           xFract="0.98524981"
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                           xFract="0.99574439"
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                           yFract="0.51186303"
                           z3="12.7708"
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                           yFract="0.94094366"
                           z3="10.48829"
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                           y3="8.30109"
                           yFract="0.93583557"
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                           yFract="0.68770937"
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                           yFract="0.58333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           yFract="0.74999965"
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                           xFract="0.00000033"
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                     <bond atomRefs2="a98 a101" order="S"/>
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                     <bond atomRefs2="a99 a127" order="S"/>
                     <bond atomRefs2="a99 a100" order="S"/>
                     <bond atomRefs2="a100 a107" order="S"/>
                     <bond atomRefs2="a100 a101" order="S"/>
                     <bond atomRefs2="a100 a102" order="S"/>
                     <bond atomRefs2="a100 a127" order="S"/>
                     <bond atomRefs2="a100 a105" order="S"/>
                     <bond atomRefs2="a101 a102" order="S"/>
                     <bond atomRefs2="a101 a128" order="S"/>
                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;s6;;s4s8;s8s9;s4s9s10;s11;s11s12;s9s11s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25s26;s25s27;;;s2s3s4;s2s5s31;s30;s3;s34;s35;s8s10s34s36;;s6s38;;s8s36s40;s36s41;s8s10s36s37s41s42;s10s13s15;s43s44;s8s15s44s45;s41s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;;s60;s60s61;s34s35s36;s3s31s34s37s63;s29;s7;s6s66;s6s7s67;s66s68;s3s4s8s9s68s69;s2s4s5s9s69s70;s6s39;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s15s46s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s58s86s87s88;s1s85s87s88s89;s84s86s89s90;s30;s65s92;s61s92s93;s3s34s66s67s68s70;s2s3s66s69s71s95;s60s61s92s94;s39s67;s38s98;s38s39s98s99;s6s39s68s72s74s98s100;s35s36s41s100s101;s8s34s37s41s68s70s74s101s102;s38;s38s72s100s104;s40s104s105;s40s41s72s74s100s102s105s106;s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s118s119s120;s84s91s117s119s120s121;s116s118s121;s33;s30s33s92s97s124;s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.21402"
                           xFract="0.97987673"
                           y3="0.30771"
                           yFract="0.03469014"
                           z3="0.05208"
                           zFract="0.00195531"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.90104"
                           xFract="0.34850616"
                           y3="0.57413"
                           yFract="0.06472539"
                           z3="14.81609"
                           zFract="0.55626068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.23523"
                           xFract="0.3542994"
                           y3="2.78224"
                           yFract="0.31365991"
                           z3="14.75727"
                           zFract="0.55405232"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.89493"
                           xFract="0.25879709"
                           y3="2.15503"
                           yFract="0.24295047"
                           z3="12.68496"
                           zFract="0.47624876"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.53464"
                           xFract="0.2450471"
                           y3="0.04287"
                           yFract="0.00483301"
                           z3="12.66078"
                           zFract="0.47534093"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.5278"
                           xFract="0.99190648"
                           y3="2.36983"
                           yFract="0.26716627"
                           z3="12.66901"
                           zFract="0.47564992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2576"
                           xFract="0.99222378"
                           y3="0.16415"
                           yFract="0.01850569"
                           z3="12.63172"
                           zFract="0.4742499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38908"
                           xFract="0.40473414"
                           y3="3.88603"
                           yFract="0.4380973"
                           z3="10.57631"
                           zFract="0.39708083"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13812"
                           xFract="0.4079851"
                           y3="1.66163"
                           yFract="0.1873263"
                           z3="10.4940"
                           zFract="0.39399056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84514"
                           xFract="0.15754909"
                           y3="3.86498"
                           yFract="0.4357242"
                           z3="10.59591"
                           zFract="0.3978167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54584"
                           xFract="0.15674395"
                           y3="1.62881"
                           yFract="0.18362629"
                           z3="10.45653"
                           zFract="0.39258377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.39519"
                           xFract="0.42300888"
                           y3="3.57241"
                           yFract="0.40274089"
                           z3="4.1698"
                           zFract="0.15655249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17339"
                           xFract="0.42717394"
                           y3="1.3823"
                           yFract="0.15583562"
                           z3="4.21457"
                           zFract="0.15823335"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77023"
                           xFract="0.16360936"
                           y3="3.62772"
                           yFract="0.40897634"
                           z3="4.16883"
                           zFract="0.15651607"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5486"
                           xFract="0.17398646"
                           y3="1.3277"
                           yFract="0.14968021"
                           z3="4.1655"
                           zFract="0.15639105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.35322"
                           xFract="0.09219396"
                           y3="0.70828"
                           yFract="0.07984899"
                           z3="2.10323"
                           zFract="0.07896443"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.56694"
                           xFract="0.08631558"
                           y3="2.91479"
                           yFract="0.32860313"
                           z3="2.20263"
                           zFract="0.08269634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8867"
                           xFract="0.34038533"
                           y3="0.69336"
                           yFract="0.07816696"
                           z3="2.1871"
                           zFract="0.08211328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.96644"
                           xFract="0.31580565"
                           y3="2.99958"
                           yFract="0.33816206"
                           z3="2.01867"
                           zFract="0.07578968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.64295"
                           xFract="0.22411866"
                           y3="2.3338"
                           yFract="0.26310437"
                           z3="0.01968"
                           zFract="0.00073887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.57074"
                           xFract="0.23423495"
                           y3="0.29721"
                           yFract="0.03350641"
                           z3="26.62661"
                           zFract="0.99967914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.46824"
                           xFract="0.97916721"
                           y3="2.49267"
                           yFract="0.28101481"
                           z3="26.56654"
                           zFract="0.99742385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57264"
                           xFract="0.08918544"
                           y3="2.87375"
                           yFract="0.32397643"
                           z3="14.73328"
                           zFract="0.55315163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24999"
                           xFract="0.09114553"
                           y3="0.54808"
                           yFract="0.0617886"
                           z3="14.79653"
                           zFract="0.55552631"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.87875"
                           xFract="0.9925014"
                           y3="4.69919"
                           yFract="0.52977009"
                           z3="26.58665"
                           zFract="0.99817887"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.52639"
                           xFract="0.34984319"
                           y3="5.09765"
                           yFract="0.57469106"
                           z3="14.63007"
                           zFract="0.54927668"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.70411"
                           xFract="0.34512015"
                           y3="7.22131"
                           yFract="0.81410499"
                           z3="14.69942"
                           zFract="0.55188038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.34714"
                           xFract="0.23378381"
                           y3="6.84613"
                           yFract="0.77180852"
                           z3="12.54998"
                           zFract="0.47118102"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.15449"
                           xFract="0.24336639"
                           y3="4.6104"
                           yFract="0.51976022"
                           z3="12.60708"
                           zFract="0.4733248"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.03185"
                           xFract="0.98518918"
                           y3="6.82614"
                           yFract="0.76955492"
                           z3="12.66794"
                           zFract="0.47560975"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.82815"
                           xFract="0.99648991"
                           y3="4.54079"
                           yFract="0.51191263"
                           z3="12.78104"
                           zFract="0.47985602"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.09007"
                           xFract="0.41694529"
                           y3="8.34765"
                           yFract="0.94108458"
                           z3="10.49317"
                           zFract="0.3939594"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.40802153"
                           y3="6.12363"
                           yFract="0.69035642"
                           z3="10.59581"
                           zFract="0.39781295"/>
                     <atom elementType="Cu"
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                           xFract="0.15512714"
                           y3="8.31056"
                           yFract="0.93690319"
                           z3="10.56571"
                           zFract="0.39668286"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.01634"
                           xFract="0.14616541"
                           y3="6.09551"
                           yFract="0.68718627"
                           z3="10.65176"
                           zFract="0.39991356"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.21263"
                           xFract="0.97964745"
                           y3="0.30937"
                           yFract="0.03487728"
                           z3="0.05678"
                           zFract="0.00213177"/>
                     <atom elementType="Cu"
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                           x3="3.90015"
                           xFract="0.3486656"
                           y3="0.56976"
                           yFract="0.06423273"
                           z3="14.82267"
                           zFract="0.55650772"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.23954"
                           xFract="0.35477375"
                           y3="2.78129"
                           yFract="0.31355281"
                           z3="14.75786"
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                     <atom elementType="Cu"
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                           x3="3.90717"
                           xFract="0.26071757"
                           y3="2.14216"
                           yFract="0.24149955"
                           z3="12.68431"
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                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54597"
                           xFract="0.24593119"
                           y3="0.04681"
                           yFract="0.00527719"
                           z3="12.66093"
                           zFract="0.47534657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.53116"
                           xFract="0.99223115"
                           y3="2.36989"
                           yFract="0.26717303"
                           z3="12.68047"
                           zFract="0.47608018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.26109"
                           xFract="0.99243487"
                           y3="0.16645"
                           yFract="0.01876499"
                           z3="12.6369"
                           zFract="0.47444437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38606"
                           xFract="0.40374201"
                           y3="3.8984"
                           yFract="0.43949185"
                           z3="10.57799"
                           zFract="0.39714391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13679"
                           xFract="0.40803957"
                           y3="1.65836"
                           yFract="0.18695765"
                           z3="10.50084"
                           zFract="0.39424736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84372"
                           xFract="0.15751474"
                           y3="3.86313"
                           yFract="0.43551563"
                           z3="10.59899"
                           zFract="0.39793234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.55039"
                           xFract="0.15759516"
                           y3="1.62159"
                           yFract="0.18281233"
                           z3="10.46915"
                           zFract="0.39305758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.40149"
                           xFract="0.4235721"
                           y3="3.57333"
                           yFract="0.40284461"
                           z3="4.15909"
                           zFract="0.15615039"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17336"
                           xFract="0.42745116"
                           y3="1.37733"
                           yFract="0.15527532"
                           z3="4.21829"
                           zFract="0.15837302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76508"
                           xFract="0.16317814"
                           y3="3.62645"
                           yFract="0.40883317"
                           z3="4.1698"
                           zFract="0.15655249"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53899"
                           xFract="0.17296535"
                           y3="1.32917"
                           yFract="0.14984593"
                           z3="4.16157"
                           zFract="0.1562435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.34977"
                           xFract="0.09198903"
                           y3="0.70594"
                           yFract="0.07958518"
                           z3="2.09179"
                           zFract="0.07853493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.57667"
                           xFract="0.08717197"
                           y3="2.91645"
                           yFract="0.32879027"
                           z3="2.2040"
                           zFract="0.08274778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88808"
                           xFract="0.34045016"
                           y3="0.6946"
                           yFract="0.07830675"
                           z3="2.18421"
                           zFract="0.08200478"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.9731"
                           xFract="0.31595984"
                           y3="3.00838"
                           yFract="0.33915414"
                           z3="2.0171"
                           zFract="0.07573074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.6318"
                           xFract="0.22275893"
                           y3="2.33861"
                           yFract="0.26364663"
                           z3="0.01694"
                           zFract="0.000636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.56523"
                           xFract="0.23347208"
                           y3="0.3012"
                           yFract="0.03395622"
                           z3="26.62428"
                           zFract="0.99959166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.46666"
                           xFract="0.97909694"
                           y3="2.49118"
                           yFract="0.28084684"
                           z3="26.55878"
                           zFract="0.99713251"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5683"
                           xFract="0.08884232"
                           y3="2.87232"
                           yFract="0.32381521"
                           z3="14.74805"
                           zFract="0.55370616"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25318"
                           xFract="0.09110524"
                           y3="0.55432"
                           yFract="0.06249208"
                           z3="14.79765"
                           zFract="0.55556836"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.87507"
                           xFract="0.99157053"
                           y3="4.70933"
                           yFract="0.53091323"
                           z3="26.59504"
                           zFract="0.99849387"/>
                     <atom elementType="Cu"
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                           x3="6.53057"
                           xFract="0.35025863"
                           y3="5.09752"
                           yFract="0.5746764"
                           z3="14.62756"
                           zFract="0.54918244"/>
                     <atom elementType="Cu"
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                           xFract="0.34603527"
                           y3="7.2203"
                           yFract="0.81399113"
                           z3="14.70718"
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                           xFract="0.23308824"
                           y3="6.86183"
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                           z3="12.54531"
                           zFract="0.47100569"/>
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                           y3="4.61059"
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                           xFract="0.98517655"
                           y3="6.82193"
                           yFract="0.7690803"
                           z3="12.66829"
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                           xFract="0.99728328"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="4.12434"
                           zFract="0.15484572"/>
                     <atom elementType="Cu"
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                           z3="4.1863"
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                     <atom elementType="Cu"
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                           xFract="0.08489796"
                           y3="5.16533"
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                           z3="2.10974"
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                     <atom elementType="Cu"
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                           y3="7.31417"
                           yFract="0.8245737"
                           z3="2.07529"
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                     <atom elementType="Cu"
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                           y3="5.04911"
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                           z3="2.00651"
                           zFract="0.07533314"/>
                     <atom elementType="Cu"
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                           y3="7.2031"
                           yFract="0.81205206"
                           z3="2.19714"
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                     <atom elementType="Cu"
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                           xFract="0.2406865"
                           y3="6.87618"
                           yFract="0.77519625"
                           z3="26.58474"
                           zFract="0.99810716"/>
                     <atom elementType="Cu"
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                           x3="5.19065"
                           xFract="0.24268439"
                           y3="4.68513"
                           yFract="0.52818501"
                           z3="26.53122"
                           zFract="0.99609778"/>
                     <atom elementType="Cu"
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                           x3="3.93963"
                           xFract="0.00052982"
                           y3="6.81424"
                           yFract="0.76821336"
                           z3="26.5865"
                           zFract="0.99817324"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.17775"
                           xFract="0.09294029"
                           y3="7.31932"
                           yFract="0.82515429"
                           z3="14.68878"
                           zFract="0.5514809"/>
                     <atom elementType="Cu"
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                           x3="4.05342"
                           xFract="0.11280013"
                           y3="5.0196"
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                           z3="14.81333"
                           zFract="0.55615706"/>
                     <atom elementType="Cu"
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                           xFract="0.47870272"
                           y3="0.12649"
                           yFract="0.01426004"
                           z3="26.62761"
                           zFract="0.99971669"/>
                     <atom elementType="Cu"
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                           x3="8.99303"
                           xFract="0.84505255"
                           y3="0.58474"
                           yFract="0.06592152"
                           z3="14.74798"
                           zFract="0.55370353"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.17558"
                           xFract="0.83954519"
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                           yFract="0.03500242"
                           z3="0.06093"
                           zFract="0.00228758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89875"
                           xFract="0.34876453"
                           y3="0.56558"
                           yFract="0.06376149"
                           z3="14.82891"
                           zFract="0.556742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.24359"
                           xFract="0.3552182"
                           y3="2.78042"
                           yFract="0.31345473"
                           z3="14.75813"
                           zFract="0.55408461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.91873"
                           xFract="0.2625012"
                           y3="2.13054"
                           yFract="0.24018956"
                           z3="12.68356"
                           zFract="0.47619619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.55758"
                           xFract="0.24682232"
                           y3="0.05111"
                           yFract="0.00576196"
                           z3="12.66104"
                           zFract="0.4753507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.53498"
                           xFract="0.99263905"
                           y3="2.36927"
                           yFract="0.26710313"
                           z3="12.6916"
                           zFract="0.47649805"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.99263328"
                           y3="0.16849"
                           yFract="0.01899497"
                           z3="12.6419"
                           zFract="0.4746321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.38321"
                           xFract="0.40277155"
                           y3="3.91068"
                           yFract="0.44087625"
                           z3="10.57897"
                           zFract="0.3971807"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13532"
                           xFract="0.40808094"
                           y3="1.65508"
                           yFract="0.18658787"
                           z3="10.50749"
                           zFract="0.39449703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84185"
                           xFract="0.15745223"
                           y3="3.8610"
                           yFract="0.43527551"
                           z3="10.60178"
                           zFract="0.39803709"/>
                     <atom elementType="Cu"
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                           xFract="0.15847539"
                           y3="1.61434"
                           yFract="0.18199499"
                           z3="10.4822"
                           zFract="0.39354753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42414837"
                           y3="3.57414"
                           yFract="0.40293592"
                           z3="4.14822"
                           zFract="0.15574228"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.42769951"
                           y3="1.37237"
                           yFract="0.15471615"
                           z3="4.22183"
                           zFract="0.15850592"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76067"
                           xFract="0.16283439"
                           y3="3.62491"
                           yFract="0.40865955"
                           z3="4.17124"
                           zFract="0.15660655"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.1719822"
                           y3="1.33059"
                           yFract="0.15000602"
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                           zFract="0.15611622"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.09174621"
                           y3="0.70351"
                           yFract="0.07931123"
                           z3="2.08047"
                           zFract="0.07810992"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.08794508"
                           y3="2.91815"
                           yFract="0.32898193"
                           z3="2.20453"
                           zFract="0.08276768"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.34049793"
                           y3="0.69545"
                           yFract="0.07840258"
                           z3="2.18103"
                           zFract="0.08188538"/>
                     <atom elementType="Cu"
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                           xFract="0.31623196"
                           y3="3.01682"
                           yFract="0.34010563"
                           z3="2.01581"
                           zFract="0.0756823"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.22146775"
                           y3="2.34449"
                           yFract="0.26430952"
                           z3="0.01411"
                           zFract="0.00052975"/>
                     <atom elementType="Cu"
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                           xFract="0.23270169"
                           y3="0.30373"
                           yFract="0.03424145"
                           z3="26.62198"
                           zFract="0.99950531"/>
                     <atom elementType="Cu"
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                           xFract="0.9790035"
                           y3="2.48972"
                           yFract="0.28068224"
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                           zFract="0.9968528"/>
                     <atom elementType="Cu"
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                           xFract="0.08855171"
                           y3="2.87053"
                           yFract="0.32361342"
                           z3="14.76284"
                           zFract="0.55426144"/>
                     <atom elementType="Cu"
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                           xFract="0.09109598"
                           y3="0.56117"
                           yFract="0.06326432"
                           z3="14.79857"
                           zFract="0.5556029"/>
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                           xFract="0.99062475"
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                           yFract="0.53200227"
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                           zFract="0.99881937"/>
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                           xFract="0.35067599"
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                           yFract="0.57461102"
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                           zFract="0.54909196"/>
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                           xFract="0.34691357"
                           y3="7.21977"
                           yFract="0.81393138"
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                           zFract="0.55247245"/>
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                           xFract="0.23247644"
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                           yFract="0.77524924"
                           z3="12.54127"
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                           xFract="0.24354105"
                           y3="4.61009"
                           yFract="0.51972527"
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                           zFract="0.47365332"/>
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                           xFract="0.98521316"
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                           zFract="0.47564354"/>
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                           xFract="0.99812188"
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                           yFract="0.94119957"
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                           xFract="0.40872834"
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                           yFract="0.69099113"
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                           xFract="0.15395211"
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                           xFract="0.14488837"
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.09368865"
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                           xFract="0.3468458"
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                           xFract="0.24237667"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.42473432"
                           y3="3.57483"
                           yFract="0.40301371"
                           z3="4.13727"
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                           xFract="0.42792036"
                           y3="1.36743"
                           yFract="0.15415923"
                           z3="4.22514"
                           zFract="0.15863019"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.16258339"
                           y3="3.62311"
                           yFract="0.40845663"
                           z3="4.17316"
                           zFract="0.15667864"/>
                     <atom elementType="Cu"
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                           xFract="0.17104262"
                           y3="1.33193"
                           yFract="0.15015708"
                           z3="4.15531"
                           zFract="0.15600847"/>
                     <atom elementType="Cu"
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                           x3="1.34157"
                           xFract="0.09146577"
                           y3="0.70102"
                           yFract="0.07903052"
                           z3="2.06933"
                           zFract="0.07769168"/>
                     <atom elementType="Cu"
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                           xFract="0.08862847"
                           y3="2.9199"
                           yFract="0.32917922"
                           z3="2.2042"
                           zFract="0.08275529"/>
                     <atom elementType="Cu"
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                           xFract="0.34052247"
                           y3="0.69595"
                           yFract="0.07845895"
                           z3="2.1776"
                           zFract="0.08175661"/>
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                           xFract="0.31661923"
                           y3="3.02488"
                           yFract="0.34101429"
                           z3="2.0148"
                           zFract="0.07564438"/>
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                           id="a28"
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                           xFract="0.22024596"
                           y3="2.35146"
                           yFract="0.2650953"
                           z3="0.01122"
                           zFract="0.00042125"/>
                     <atom elementType="Cu"
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                           xFract="0.23192434"
                           y3="0.30479"
                           yFract="0.03436095"
                           z3="26.61968"
                           zFract="0.99941896"/>
                     <atom elementType="Cu"
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                           xFract="0.97888016"
                           y3="2.48834"
                           yFract="0.28052666"
                           z3="26.54418"
                           zFract="0.99658436"/>
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                           xFract="0.08831767"
                           y3="2.86836"
                           yFract="0.32336878"
                           z3="14.77762"
                           zFract="0.55481635"/>
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                           xFract="0.09112124"
                           y3="0.56862"
                           yFract="0.06410421"
                           z3="14.79932"
                           zFract="0.55563106"/>
                     <atom elementType="Cu"
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                           xFract="0.98966588"
                           y3="4.72812"
                           yFract="0.53303155"
                           z3="26.61264"
                           zFract="0.99915465"/>
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                           xFract="0.35109165"
                           y3="5.09594"
                           yFract="0.57449828"
                           z3="14.62286"
                           zFract="0.54900598"/>
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                           id="a35"
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                           xFract="0.34774976"
                           y3="7.21971"
                           yFract="0.81392461"
                           z3="14.72345"
                           zFract="0.55278257"/>
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                           xFract="0.2319518"
                           y3="6.89053"
                           yFract="0.77681402"
                           z3="12.53781"
                           zFract="0.4707241"/>
                     <atom elementType="Cu"
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                           xFract="0.24368218"
                           y3="4.60892"
                           yFract="0.51959337"
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                           xFract="0.98530082"
                           y3="6.81278"
                           yFract="0.76804876"
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                           zFract="0.47567245"/>
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                           xFract="0.99900333"
                           y3="4.54042"
                           yFract="0.51187092"
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                           zFract="0.48086146"/>
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                           xFract="0.41646423"
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                           zFract="0.39451768"/>
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                           xFract="0.15340758"
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                           yFract="0.93999668"
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                           z3="10.65432"
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                           xFract="0.08333344"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.88648969"
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                           xFract="0.18245538"
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                           xFract="0.08377772"
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                           xFract="0.09327033"
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                     <bond atomRefs2="a116 a123" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
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                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.20976"
                           xFract="0.97927367"
                           y3="0.31103"
                           yFract="0.03506442"
                           z3="0.06745"
                           zFract="0.00253237"/>
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                           x3="3.89446"
                           xFract="0.34877296"
                           y3="0.5580"
                           yFract="0.06290695"
                           z3="14.84045"
                           zFract="0.55717526"/>
                     <atom elementType="Cu"
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                           x3="5.25092"
                           xFract="0.35602122"
                           y3="2.77887"
                           yFract="0.31327999"
                           z3="14.75779"
                           zFract="0.55407184"/>
                     <atom elementType="Cu"
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                           x3="3.93941"
                           xFract="0.26558166"
                           y3="2.11171"
                           yFract="0.23806673"
                           z3="12.68204"
                           zFract="0.47613913"/>
                     <atom elementType="Cu"
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                           x3="2.58139"
                           xFract="0.2486092"
                           y3="0.06065"
                           yFract="0.00683747"
                           z3="12.66122"
                           zFract="0.47535745"/>
                     <atom elementType="Cu"
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                           x3="11.54398"
                           xFract="0.99369192"
                           y3="2.36618"
                           yFract="0.26675478"
                           z3="12.7128"
                           zFract="0.47729399"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.26988"
                           xFract="0.99299149"
                           y3="0.1718"
                           yFract="0.01936813"
                           z3="12.65136"
                           zFract="0.47498727"/>
                     <atom elementType="Cu"
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                           x3="6.37808"
                           xFract="0.40091504"
                           y3="3.93473"
                           yFract="0.44358757"
                           z3="10.57887"
                           zFract="0.39717695"/>
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                           id="a9"
                           x3="5.13209"
                           xFract="0.40812747"
                           y3="1.64866"
                           yFract="0.18586411"
                           z3="10.51993"
                           zFract="0.39496408"/>
                     <atom elementType="Cu"
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                           x3="3.83664"
                           xFract="0.15723386"
                           y3="3.85585"
                           yFract="0.43469491"
                           z3="10.60657"
                           zFract="0.39821693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56554"
                           xFract="0.16028621"
                           y3="1.60009"
                           yFract="0.1803885"
                           z3="10.50934"
                           zFract="0.39456649"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
                           x3="6.42066"
                           xFract="0.42532591"
                           y3="3.57542"
                           yFract="0.40308023"
                           z3="4.12628"
                           zFract="0.15491856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17158"
                           xFract="0.42810937"
                           y3="1.36257"
                           yFract="0.15361133"
                           z3="4.22818"
                           zFract="0.15874433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75431"
                           xFract="0.16243046"
                           y3="3.62106"
                           yFract="0.40822552"
                           z3="4.17559"
                           zFract="0.15676987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51251"
                           xFract="0.17015569"
                           y3="1.33315"
                           yFract="0.15029462"
                           z3="4.15292"
                           zFract="0.15591874"/>
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                           xFract="0.09115048"
                           y3="0.69849"
                           yFract="0.0787453"
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                           x3="2.60066"
                           xFract="0.08921994"
                           y3="2.92167"
                           yFract="0.32937876"
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                           zFract="0.08270911"/>
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                           x3="3.88963"
                           xFract="0.34051525"
                           y3="0.69613"
                           yFract="0.07847924"
                           z3="2.17401"
                           zFract="0.08162182"/>
                     <atom elementType="Cu"
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                           x3="4.99891"
                           xFract="0.31711732"
                           y3="3.03255"
                           yFract="0.34187898"
                           z3="2.01404"
                           zFract="0.07561585"/>
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                           id="a28"
                           x3="3.60635"
                           xFract="0.21909552"
                           y3="2.35952"
                           yFract="0.26600395"
                           z3="0.00826"
                           zFract="0.00031012"/>
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                           x3="2.54317"
                           xFract="0.23113736"
                           y3="0.30441"
                           yFract="0.03431811"
                           z3="26.61733"
                           zFract="0.99933073"/>
                     <atom elementType="Cu"
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                           x3="11.46043"
                           xFract="0.97872205"
                           y3="2.48704"
                           yFract="0.28038011"
                           z3="26.53733"
                           zFract="0.99632718"/>
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                           id="a31"
                           x3="2.55739"
                           xFract="0.0881441"
                           y3="2.86581"
                           yFract="0.3230813"
                           z3="14.79241"
                           zFract="0.55537163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26684"
                           xFract="0.09118302"
                           y3="0.5766"
                           yFract="0.06500385"
                           z3="14.79989"
                           zFract="0.55565246"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.86146"
                           xFract="0.98870065"
                           y3="4.73667"
                           yFract="0.53399545"
                           z3="26.6218"
                           zFract="0.99949855"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.54158"
                           xFract="0.35150098"
                           y3="5.09455"
                           yFract="0.57434158"
                           z3="14.62075"
                           zFract="0.54892676"/>
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                           xFract="0.348537"
                           y3="7.22012"
                           yFract="0.81397083"
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                           zFract="0.55310094"/>
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                           xFract="0.23151882"
                           y3="6.90339"
                           yFract="0.77826381"
                           z3="12.53488"
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                           yFract="0.94097523"
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                           xFract="0.00000022"
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                     <bond atomRefs2="a101 a103" order="S"/>
                     <bond atomRefs2="a102 a107" order="S"/>
                     <bond atomRefs2="a102 a103" order="S"/>
                     <bond atomRefs2="a102 a127" order="S"/>
                     <bond atomRefs2="a103 a128" order="S"/>
                     <bond atomRefs2="a104 a111" order="S"/>
                     <bond atomRefs2="a104 a106" order="S"/>
                     <bond atomRefs2="a104 a105" order="S"/>
                     <bond atomRefs2="a105 a111" order="S"/>
                     <bond atomRefs2="a105 a107" order="S"/>
                     <bond atomRefs2="a105 a106" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a111" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;s6;;s4s8;s8s9;s4s5s9s10;s11;s11s12;s9s11s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25s26;s25s27;;;s2s4;s2s5s31;s30;s3;s34;s35;s8s10s34s36;;s6s38;;s8s36s40;s36s41;s8s10s36s37s42;s10s13s15;s43s44;s8s15s44s45;s41s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;;s60;s60s61;s34s35s36;s3s31s34s37s63;s26s28;s7;s6s66;s6s7s67;s66s68;s3s4s8s9s68s69;s2s4s5s9s69s70;s6;s6s7s68s72;s8s41s68s72s73;s8s9s68s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s1s85s87s88s89;s84s86s89s90;s30;s1s65s88s90;s61s92;s3s66s67s68s70;s2s3s66s69s71s95;s60s61s92s94;s39s67;s38s98;s38s39s99;s6s39s68s72s74s98s100;s35s36s41s100s101;s8s34s37s41s68s70s74s95s101s102;s38;s38s72s100s104;s40s104s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120s121;s116s118s121;s33;s30s33s92s97s124;s60s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.20908"
                           xFract="0.97923885"
                           y3="0.31047"
                           yFract="0.03500129"
                           z3="0.06975"
                           zFract="0.00261872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.8916"
                           xFract="0.34868087"
                           y3="0.55468"
                           yFract="0.06253266"
                           z3="14.8458"
                           zFract="0.55737612"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.25421"
                           xFract="0.35638414"
                           y3="2.77813"
                           yFract="0.31319657"
                           z3="14.75721"
                           zFract="0.55405007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.94835"
                           xFract="0.26684569"
                           y3="2.10477"
                           yFract="0.23728434"
                           z3="12.6814"
                           zFract="0.4761151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.59347"
                           xFract="0.24949605"
                           y3="0.06584"
                           yFract="0.00742257"
                           z3="12.66135"
                           zFract="0.47536233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.54912"
                           xFract="0.99432678"
                           y3="2.36382"
                           yFract="0.26648872"
                           z3="12.72288"
                           zFract="0.47767244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.27225"
                           xFract="0.99315017"
                           y3="0.17309"
                           yFract="0.01951356"
                           z3="12.65584"
                           zFract="0.47515547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37583"
                           xFract="0.40003812"
                           y3="3.94639"
                           yFract="0.44490207"
                           z3="10.57783"
                           zFract="0.3971379"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.13038"
                           xFract="0.4081347"
                           y3="1.64557"
                           yFract="0.18551575"
                           z3="10.52561"
                           zFract="0.39517733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8333"
                           xFract="0.15707969"
                           y3="3.8528"
                           yFract="0.43435107"
                           z3="10.60859"
                           zFract="0.39829277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57091"
                           xFract="0.16119606"
                           y3="1.59325"
                           yFract="0.17961738"
                           z3="10.52333"
                           zFract="0.39509173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.42703"
                           xFract="0.42592134"
                           y3="3.57589"
                           yFract="0.40313321"
                           z3="4.11531"
                           zFract="0.1545067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.17044"
                           xFract="0.42826639"
                           y3="1.35781"
                           yFract="0.1530747"
                           z3="4.23091"
                           zFract="0.15884683"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75246"
                           xFract="0.16238005"
                           y3="3.61875"
                           yFract="0.4079651"
                           z3="4.17852"
                           zFract="0.15687988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50463"
                           xFract="0.1693249"
                           y3="1.33424"
                           yFract="0.15041751"
                           z3="4.15099"
                           zFract="0.15584628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.33181"
                           xFract="0.09079866"
                           y3="0.69595"
                           yFract="0.07845895"
                           z3="2.04787"
                           zFract="0.07688598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60679"
                           xFract="0.08971809"
                           y3="2.92345"
                           yFract="0.32957943"
                           z3="2.20085"
                           zFract="0.08262951"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8891"
                           xFract="0.34046914"
                           y3="0.69603"
                           yFract="0.07846796"
                           z3="2.17031"
                           zFract="0.08148291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.00927"
                           xFract="0.317719"
                           y3="3.03982"
                           yFract="0.34269857"
                           z3="2.01353"
                           zFract="0.0755967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.60059"
                           xFract="0.21801682"
                           y3="2.36868"
                           yFract="0.26703662"
                           z3="0.00522"
                           zFract="0.00019598"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.5340"
                           xFract="0.23034353"
                           y3="0.30261"
                           yFract="0.03411518"
                           z3="26.61489"
                           zFract="0.99923912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.45771"
                           xFract="0.97852357"
                           y3="2.48585"
                           yFract="0.28024595"
                           z3="26.53077"
                           zFract="0.99608089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55458"
                           xFract="0.0880366"
                           y3="2.86285"
                           yFract="0.3227476"
                           z3="14.8072"
                           zFract="0.55592691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27279"
                           xFract="0.09128537"
                           y3="0.58509"
                           yFract="0.06596098"
                           z3="14.80029"
                           zFract="0.55566748"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.85612"
                           xFract="0.98773341"
                           y3="4.74458"
                           yFract="0.5348872"
                           z3="26.63119"
                           zFract="0.99985109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.54468"
                           xFract="0.35190228"
                           y3="5.0928"
                           yFract="0.57414429"
                           z3="14.61884"
                           zFract="0.54885505"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.74643"
                           xFract="0.34927"
                           y3="7.22099"
                           yFract="0.81406891"
                           z3="14.74065"
                           zFract="0.55342833"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.36034"
                           xFract="0.23118203"
                           y3="6.91515"
                           yFract="0.77958959"
                           z3="12.53243"
                           zFract="0.47052212"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.15846"
                           xFract="0.24407924"
                           y3="4.60463"
                           yFract="0.51910973"
                           z3="12.63217"
                           zFract="0.47426679"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.0230"
                           xFract="0.9856419"
                           y3="6.80278"
                           yFract="0.7669214"
                           z3="12.67187"
                           zFract="0.4757573"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.6293"
                           xFract="0.00087941"
                           y3="4.53848"
                           yFract="0.51165221"
                           z3="12.82234"
                           zFract="0.4814066"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.07752"
                           xFract="0.41580512"
                           y3="8.34614"
                           yFract="0.94091435"
                           z3="10.51814"
                           zFract="0.39489688"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.73881"
                           xFract="0.40973856"
                           y3="6.13505"
                           yFract="0.69164387"
                           z3="10.54179"
                           zFract="0.3957848"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.38479"
                           xFract="0.1524034"
                           y3="8.35507"
                           yFract="0.94192109"
                           z3="10.56739"
                           zFract="0.39674594"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.97551"
                           xFract="0.14361533"
                           y3="6.07003"
                           yFract="0.68431375"
                           z3="10.64945"
                           zFract="0.39982683"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.00173"
                           xFract="0.43540311"
                           y3="7.86719"
                           yFract="0.88691922"
                           z3="4.16551"
                           zFract="0.15639142"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.7637"
                           xFract="0.43460714"
                           y3="5.73698"
                           yFract="0.64676687"
                           z3="4.20409"
                           zFract="0.15783989"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.43902"
                           xFract="0.18188112"
                           y3="7.92605"
                           yFract="0.89355489"
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               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.20845"
                           xFract="0.97924047"
                           y3="0.30935"
                           yFract="0.03487503"
                           z3="0.07135"
                           zFract="0.00267879"/>
                     <atom elementType="Cu"
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                           x3="3.8883"
                           xFract="0.34852497"
                           y3="0.55173"
                           yFract="0.06220009"
                           z3="14.8509"
                           zFract="0.5575676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.25723"
                           xFract="0.35671958"
                           y3="2.77741"
                           yFract="0.3131154"
                           z3="14.75638"
                           zFract="0.5540189"/>
                     <atom elementType="Cu"
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                           x3="3.95624"
                           xFract="0.26790405"
                           y3="2.09966"
                           yFract="0.23670825"
                           z3="12.68092"
                           zFract="0.47609708"/>
                     <atom elementType="Cu"
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                           x3="2.60559"
                           xFract="0.25037328"
                           y3="0.07127"
                           yFract="0.00803473"
                           z3="12.66154"
                           zFract="0.47536947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.55466"
                           xFract="0.99502888"
                           y3="2.36096"
                           yFract="0.26616629"
                           z3="12.73261"
                           zFract="0.47803775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.27434"
                           xFract="0.99329503"
                           y3="0.17414"
                           yFract="0.01963193"
                           z3="12.66016"
                           zFract="0.47531766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37379"
                           xFract="0.39920029"
                           y3="3.95772"
                           yFract="0.44617938"
                           z3="10.57616"
                           zFract="0.3970752"/>
                     <atom elementType="Cu"
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                           x3="5.12864"
                           xFract="0.40813336"
                           y3="1.64258"
                           yFract="0.18517867"
                           z3="10.53087"
                           zFract="0.39537482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.82947"
                           xFract="0.15689628"
                           y3="3.84942"
                           yFract="0.43397002"
                           z3="10.61036"
                           zFract="0.39835922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.57634"
                           xFract="0.16209541"
                           y3="1.5867"
                           yFract="0.17887896"
                           z3="10.53755"
                           zFract="0.39562561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.43334"
                           xFract="0.42651711"
                           y3="3.57625"
                           yFract="0.4031738"
                           z3="4.10441"
                           zFract="0.15409746"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.16904"
                           xFract="0.42838956"
                           y3="1.3532"
                           yFract="0.15255499"
                           z3="4.23328"
                           zFract="0.15893581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75156"
                           xFract="0.16243592"
                           y3="3.6162"
                           yFract="0.40767762"
                           z3="4.18194"
                           zFract="0.15700828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49731"
                           xFract="0.16855781"
                           y3="1.33517"
                           yFract="0.15052235"
                           z3="4.14948"
                           zFract="0.15578959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.32639"
                           xFract="0.09041267"
                           y3="0.69341"
                           yFract="0.07817259"
                           z3="2.0377"
                           zFract="0.07650415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61197"
                           xFract="0.09012462"
                           y3="2.92521"
                           yFract="0.32977785"
                           z3="2.19781"
                           zFract="0.08251538"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88795"
                           xFract="0.34037546"
                           y3="0.6957"
                           yFract="0.07843076"
                           z3="2.16655"
                           zFract="0.08134174"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02039"
                           xFract="0.31841799"
                           y3="3.04668"
                           yFract="0.34347194"
                           z3="2.01327"
                           zFract="0.07558694"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59619"
                           xFract="0.21701172"
                           y3="2.37889"
                           yFract="0.26818766"
                           z3="0.00212"
                           zFract="0.00007959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.52395"
                           xFract="0.22954045"
                           y3="0.29945"
                           yFract="0.03375894"
                           z3="26.61232"
                           zFract="0.99914263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4546"
                           xFract="0.97827912"
                           y3="2.4848"
                           yFract="0.28012758"
                           z3="26.52449"
                           zFract="0.99584511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55225"
                           xFract="0.08799852"
                           y3="2.85949"
                           yFract="0.32236881"
                           z3="14.82199"
                           zFract="0.55648219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27942"
                           xFract="0.09142761"
                           y3="0.59405"
                           yFract="0.0669711"
                           z3="14.80052"
                           zFract="0.55567611"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.85043"
                           xFract="0.98677034"
                           y3="4.75181"
                           yFract="0.53570228"
                           z3="0.00562"
                           zFract="0.000211"/>
                     <atom elementType="Cu"
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                           x3="6.54746"
                           xFract="0.35229151"
                           y3="5.09071"
                           yFract="0.57390867"
                           z3="14.61721"
                           zFract="0.54879385"/>
                     <atom elementType="Cu"
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                           xFract="0.349945"
                           y3="7.2223"
                           yFract="0.8142166"
                           z3="14.74958"
                           zFract="0.5537636"/>
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                           xFract="0.23094618"
                           y3="6.92576"
                           yFract="0.78078573"
                           z3="12.53038"
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                           xFract="0.24433527"
                           y3="4.60156"
                           yFract="0.51876363"
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                           xFract="0.98589964"
                           y3="6.79748"
                           yFract="0.76632389"
                           z3="12.67336"
                           zFract="0.47581324"/>
                     <atom elementType="Cu"
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                           xFract="0.00186639"
                           y3="4.53694"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.75482"
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                     <atom elementType="Cu"
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                           xFract="0.08192718"
                           y3="5.17177"
                           yFract="0.58304709"
                           z3="2.11987"
                           zFract="0.07958917"/>
                     <atom elementType="Cu"
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                           y3="7.31142"
                           yFract="0.82426367"
                           z3="2.09602"
                           zFract="0.07869374"/>
                     <atom elementType="Cu"
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                           y3="5.06951"
                           yFract="0.57151866"
                           z3="1.97038"
                           zFract="0.07397666"/>
                     <atom elementType="Cu"
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                           xFract="0.3429584"
                           y3="7.16658"
                           yFract="0.80793492"
                           z3="2.22424"
                           zFract="0.08350768"/>
                     <atom elementType="Cu"
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                           xFract="0.23863968"
                           y3="6.87139"
                           yFract="0.77465624"
                           z3="26.58557"
                           zFract="0.99813832"/>
                     <atom elementType="Cu"
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                           x3="5.18746"
                           xFract="0.24081774"
                           y3="4.71272"
                           yFract="0.53129541"
                           z3="26.51929"
                           zFract="0.99564988"/>
                     <atom elementType="Cu"
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                           x3="3.95383"
                           xFract="0.00045683"
                           y3="6.84013"
                           yFract="0.7711321"
                           z3="26.61961"
                           zFract="0.99941633"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.21107"
                           xFract="0.0964961"
                           y3="7.31395"
                           yFract="0.8245489"
                           z3="14.65443"
                           zFract="0.55019126"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.06403"
                           xFract="0.1160479"
                           y3="4.98036"
                           yFract="0.5614682"
                           z3="14.80841"
                           zFract="0.55597234"/>
                     <atom elementType="Cu"
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                           x3="4.91611"
                           xFract="0.46954301"
                           y3="0.18503"
                           yFract="0.02085963"
                           z3="0.02256"
                           zFract="0.000847"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.01296"
                           xFract="0.84691438"
                           y3="0.58623"
                           yFract="0.0660895"
                           z3="14.78446"
                           zFract="0.55507315"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.17684"
                           xFract="0.839392"
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                           yFract="0.03468676"
                           z3="0.07225"
                           zFract="0.00271258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.88457"
                           xFract="0.34830398"
                           y3="0.54919"
                           yFract="0.06191374"
                           z3="14.85578"
                           zFract="0.55775081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.25998"
                           xFract="0.35703034"
                           y3="2.77666"
                           yFract="0.31303084"
                           z3="14.75532"
                           zFract="0.55397911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.96303"
                           xFract="0.26874679"
                           y3="2.09647"
                           yFract="0.23634862"
                           z3="12.68067"
                           zFract="0.47608769"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.61768"
                           xFract="0.25123631"
                           y3="0.0769"
                           yFract="0.00866943"
                           z3="12.66182"
                           zFract="0.47537998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.5606"
                           xFract="0.99579427"
                           y3="2.35767"
                           yFract="0.26579539"
                           z3="12.74199"
                           zFract="0.47838991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.27617"
                           xFract="0.99342804"
                           y3="0.17495"
                           yFract="0.01972325"
                           z3="12.66433"
                           zFract="0.47547422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.37197"
                           xFract="0.39840481"
                           y3="3.96868"
                           yFract="0.44741497"
                           z3="10.57388"
                           zFract="0.3969896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12691"
                           xFract="0.40812736"
                           y3="1.63969"
                           yFract="0.18485286"
                           z3="10.53564"
                           zFract="0.3955539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.82516"
                           xFract="0.15668461"
                           y3="3.84571"
                           yFract="0.43355177"
                           z3="10.6119"
                           zFract="0.39841704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5818"
                           xFract="0.16297741"
                           y3="1.58051"
                           yFract="0.17818112"
                           z3="10.55195"
                           zFract="0.39616625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42710834"
                           y3="3.5765"
                           yFract="0.40320198"
                           z3="4.09366"
                           zFract="0.15369386"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.42847468"
                           y3="1.34878"
                           yFract="0.15205669"
                           z3="4.23526"
                           zFract="0.15901014"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.16260043"
                           y3="3.61342"
                           yFract="0.40736421"
                           z3="4.18583"
                           zFract="0.15715433"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.16785831"
                           y3="1.33594"
                           yFract="0.15060916"
                           z3="4.14836"
                           zFract="0.15574754"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.0899922"
                           y3="0.69091"
                           yFract="0.07789075"
                           z3="2.02802"
                           zFract="0.07614072"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.09043798"
                           y3="2.92696"
                           yFract="0.32997513"
                           z3="2.19386"
                           zFract="0.08236708"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.34022919"
                           y3="0.69516"
                           yFract="0.07836988"
                           z3="2.16279"
                           zFract="0.08120058"/>
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                           id="a27"
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                           xFract="0.3192076"
                           y3="3.05311"
                           yFract="0.34419684"
                           z3="2.01325"
                           zFract="0.07558619"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59313"
                           xFract="0.21607994"
                           y3="2.39012"
                           yFract="0.26945369"
                           z3="26.63409"
                           zFract="0.99995997"/>
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                           xFract="0.22873212"
                           y3="0.29498"
                           yFract="0.033255"
                           z3="26.60958"
                           zFract="0.99903976"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.97798772"
                           y3="2.48389"
                           yFract="0.28002499"
                           z3="26.51846"
                           zFract="0.99561872"/>
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                           xFract="0.08803236"
                           y3="2.85572"
                           yFract="0.32194379"
                           z3="14.8368"
                           zFract="0.55703822"/>
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                           xFract="0.09161467"
                           y3="0.60341"
                           yFract="0.06802631"
                           z3="14.80058"
                           zFract="0.55567836"/>
                     <atom elementType="Cu"
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                           xFract="0.98581676"
                           y3="4.7583"
                           yFract="0.53643394"
                           z3="0.01539"
                           zFract="0.00057781"/>
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                           xFract="0.35266291"
                           y3="5.08833"
                           yFract="0.57364036"
                           z3="14.61592"
                           zFract="0.54874542"/>
                     <atom elementType="Cu"
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                           xFract="0.35055573"
                           y3="7.22404"
                           yFract="0.81441276"
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                           zFract="0.55410713"/>
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                           xFract="0.23081312"
                           y3="6.93517"
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                           zFract="0.47038132"/>
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                           xFract="0.24463212"
                           y3="4.59787"
                           yFract="0.51834763"
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                     <atom elementType="Cu"
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                           xFract="0.98621789"
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                           yFract="0.76570497"
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                           zFract="0.47587782"/>
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                           xFract="0.00288095"
                           y3="4.53498"
                           yFract="0.51125763"
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                           zFract="0.48185075"/>
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                           xFract="0.41492606"
                           y3="8.34147"
                           yFract="0.94038787"
                           z3="10.52834"
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                           xFract="0.41036137"
                           y3="6.13713"
                           yFract="0.69187836"
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                           xFract="0.15151481"
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                           yFract="0.94368654"
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                           xFract="0.14318182"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           xFract="0.00000022"
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                           xFract="0.18106869"
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                           zFract="0.07965788"/>
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                           xFract="0.34325482"
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                           xFract="0.34329461"
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                           yFract="0.8074851"
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                           xFract="0.2383066"
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                           xFract="0.24034625"
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                           xFract="0.00021389"
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                           xFract="0.09721384"
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                           xFract="0.42769251"
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                           zFract="0.15329777"/>
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                           xFract="0.42852202"
                           y3="1.34458"
                           yFract="0.1515832"
                           z3="4.23682"
                           zFract="0.15906871"/>
                     <atom elementType="Cu"
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                           x3="3.75274"
                           xFract="0.16287806"
                           y3="3.6104"
                           yFract="0.40702375"
                           z3="4.19017"
                           zFract="0.15731727"/>
                     <atom elementType="Cu"
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                           xFract="0.16723423"
                           y3="1.33655"
                           yFract="0.15067793"
                           z3="4.1476"
                           zFract="0.155719"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.08953947"
                           y3="0.68848"
                           yFract="0.0776168"
                           z3="2.0189"
                           zFract="0.07579832"/>
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                           xFract="0.09066168"
                           y3="2.92869"
                           yFract="0.33017017"
                           z3="2.1890"
                           zFract="0.08218461"/>
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                           id="a26"
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                           xFract="0.3400201"
                           y3="0.69447"
                           yFract="0.0782921"
                           z3="2.1591"
                           zFract="0.08106204"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.32007752"
                           y3="3.05912"
                           yFract="0.34487439"
                           z3="2.01347"
                           zFract="0.07559445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59137"
                           xFract="0.21522098"
                           y3="2.40231"
                           yFract="0.27082795"
                           z3="26.63083"
                           zFract="0.99983758"/>
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                           xFract="0.22792088"
                           y3="0.28928"
                           yFract="0.03261241"
                           z3="26.60663"
                           zFract="0.998929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44715"
                           xFract="0.97764589"
                           y3="2.48313"
                           yFract="0.27993931"
                           z3="26.51268"
                           zFract="0.99540171"/>
                     <atom elementType="Cu"
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                           xFract="0.0881409"
                           y3="2.85156"
                           yFract="0.3214748"
                           z3="14.85164"
                           zFract="0.55759538"/>
                     <atom elementType="Cu"
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                           xFract="0.09184532"
                           y3="0.61314"
                           yFract="0.06912324"
                           z3="14.80048"
                           zFract="0.55567461"/>
                     <atom elementType="Cu"
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                           xFract="0.98487801"
                           y3="4.76399"
                           yFract="0.53707541"
                           z3="0.02533"
                           zFract="0.000951"/>
                     <atom elementType="Cu"
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                           xFract="0.35301228"
                           y3="5.0857"
                           yFract="0.57334386"
                           z3="14.61502"
                           zFract="0.54871163"/>
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                           xFract="0.35109788"
                           y3="7.2262"
                           yFract="0.81465627"
                           z3="14.76807"
                           zFract="0.5544578"/>
                     <atom elementType="Cu"
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                           xFract="0.23078818"
                           y3="6.94332"
                           yFract="0.78276538"
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                           zFract="0.47032764"/>
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                           xFract="0.24497003"
                           y3="4.59359"
                           yFract="0.51786512"
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                           zFract="0.47498652"/>
                     <atom elementType="Cu"
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                           xFract="0.98659957"
                           y3="6.78631"
                           yFract="0.76506463"
                           z3="12.67701"
                           zFract="0.47595028"/>
                     <atom elementType="Cu"
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                           xFract="0.00391584"
                           y3="4.53259"
                           yFract="0.51098819"
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                           zFract="0.48203397"/>
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                           xFract="0.41441944"
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                           yFract="0.94001471"
                           z3="10.53346"
                           zFract="0.39547206"/>
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                           yFract="0.69193361"
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                           zFract="0.39434723"/>
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                           xFract="0.1511161"
                           y3="8.37789"
                           yFract="0.94449373"
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                           zFract="0.39642493"/>
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                           xFract="0.08333344"
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                           xFract="0.33333355"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.20617"
                           xFract="0.97939328"
                           y3="0.30269"
                           yFract="0.0341242"
                           z3="0.07177"
                           zFract="0.00269456"/>
                     <atom elementType="Cu"
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                           x3="3.87601"
                           xFract="0.34767399"
                           y3="0.54554"
                           yFract="0.06150225"
                           z3="14.86492"
                           zFract="0.55809397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26464"
                           xFract="0.3575755"
                           y3="2.77506"
                           yFract="0.31285047"
                           z3="14.75262"
                           zFract="0.55387774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97321"
                           xFract="0.26975817"
                           y3="2.09616"
                           yFract="0.23631368"
                           z3="12.68107"
                           zFract="0.47610271"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.64153"
                           xFract="0.25291097"
                           y3="0.0885"
                           yFract="0.00997718"
                           z3="12.66279"
                           zFract="0.4754164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.57356"
                           xFract="0.99749475"
                           y3="2.34995"
                           yFract="0.26492506"
                           z3="12.75968"
                           zFract="0.47905407"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2791"
                           xFract="0.99366394"
                           y3="0.17584"
                           yFract="0.01982358"
                           z3="12.67226"
                           zFract="0.47577194"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36902"
                           xFract="0.39695899"
                           y3="3.98922"
                           yFract="0.44973058"
                           z3="10.56758"
                           zFract="0.39675307"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12354"
                           xFract="0.40810385"
                           y3="1.63427"
                           yFract="0.18424183"
                           z3="10.54363"
                           zFract="0.39585388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.81514"
                           xFract="0.15618433"
                           y3="3.83723"
                           yFract="0.43259576"
                           z3="10.61431"
                           zFract="0.39850752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59255"
                           xFract="0.16464532"
                           y3="1.56954"
                           yFract="0.1769444"
                           z3="10.58111"
                           zFract="0.39726105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4515"
                           xFract="0.42826419"
                           y3="3.57671"
                           yFract="0.40322566"
                           z3="4.07283"
                           zFract="0.15291181"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1632"
                           xFract="0.42852568"
                           y3="1.34067"
                           yFract="0.1511424"
                           z3="4.2379"
                           zFract="0.15910926"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75488"
                           xFract="0.16326963"
                           y3="3.60716"
                           yFract="0.40665848"
                           z3="4.19493"
                           zFract="0.15749598"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47922"
                           xFract="0.16668792"
                           y3="1.33701"
                           yFract="0.15072979"
                           z3="4.14715"
                           zFract="0.15570211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.30826"
                           xFract="0.08905238"
                           y3="0.68614"
                           yFract="0.077353"
                           z3="2.01044"
                           zFract="0.07548069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62183"
                           xFract="0.09079529"
                           y3="2.93039"
                           yFract="0.33036182"
                           z3="2.18325"
                           zFract="0.08196873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.88027"
                           xFract="0.33974007"
                           y3="0.69367"
                           yFract="0.07820191"
                           z3="2.15552"
                           zFract="0.08092763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.05743"
                           xFract="0.32101967"
                           y3="3.06468"
                           yFract="0.3455012"
                           z3="2.01395"
                           zFract="0.07561247"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59088"
                           xFract="0.21443641"
                           y3="2.41538"
                           yFract="0.27230141"
                           z3="26.62748"
                           zFract="0.9997118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.48922"
                           xFract="0.22710849"
                           y3="0.28244"
                           yFract="0.03184129"
                           z3="26.60344"
                           zFract="0.99880924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4428"
                           xFract="0.97725614"
                           y3="2.48251"
                           yFract="0.27986941"
                           z3="26.50712"
                           zFract="0.99519296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54841"
                           xFract="0.08832765"
                           y3="2.8470"
                           yFract="0.32096073"
                           z3="14.86652"
                           zFract="0.55815404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30333"
                           xFract="0.09212"
                           y3="0.62318"
                           yFract="0.07025511"
                           z3="14.80021"
                           zFract="0.55566447"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.83149"
                           xFract="0.98396292"
                           y3="4.76881"
                           yFract="0.5376188"
                           z3="0.0354"
                           zFract="0.00132907"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.55361"
                           xFract="0.35333557"
                           y3="5.08284"
                           yFract="0.57302143"
                           z3="14.6146"
                           zFract="0.54869586"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.77445"
                           xFract="0.35156881"
                           y3="7.22874"
                           yFract="0.81494262"
                           z3="14.77758"
                           zFract="0.55481484"/>
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                           xFract="0.2308746"
                           y3="6.95017"
                           yFract="0.78353762"
                           z3="12.52603"
                           zFract="0.47028183"/>
                     <atom elementType="Cu"
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                           xFract="0.24534845"
                           y3="4.58873"
                           yFract="0.51731722"
                           z3="12.65808"
                           zFract="0.47523956"/>
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                           x3="14.02448"
                           xFract="0.98704622"
                           y3="6.78043"
                           yFract="0.76440174"
                           z3="12.67911"
                           zFract="0.47602912"/>
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                           id="a39"
                           x3="2.66613"
                           xFract="0.00496844"
                           y3="4.52973"
                           yFract="0.51066576"
                           z3="12.84324"
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                           xFract="0.41387753"
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                           yFract="0.93956377"
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                           yFract="0.69194488"
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                           zFract="0.39384226"/>
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                           xFract="0.15075116"
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                           yFract="0.68203196"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           yFract="0.74999965"
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                     <atom elementType="Cu"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.88985262"
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                           xFract="0.43662583"
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                           xFract="0.1800661"
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                           xFract="0.18219819"
                           y3="5.75453"
                           yFract="0.64874539"
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                           yFract="0.58396025"
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                           xFract="0.09025638"
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                           yFract="0.82460752"
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                           zFract="0.07907481"/>
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                           xFract="0.3412823"
                           y3="5.08543"
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                           xFract="0.34391889"
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                           yFract="0.7747904"
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                           xFract="0.23929357"
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                           xFract="0.99948122"
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                           z3="0.0044"
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                           yFract="0.82360078"
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                           yFract="0.55916387"
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                           xFract="0.65041851"
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                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;;s6;;s4s8;s8s9;s4s5s9s10;;s11s12;s9s11s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25s26;;s28;;s2;s2s5s31;;s3;s34;s35;s8s10s34s36;;s10s31s37;;s8s36s40;s36s40s41;s8s10s36s37;s10s13s15s43;s43s44;s8s15s44s45;s41s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;;s60;s33;s34s35s36;s3s31s34s37s39s63;s26;s7;s6s66;s6s7s67;s68;s3s4s9s37s68s69;s2s4s5s9s69s70;s6;s7s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s1s85s87s88s89;s84s86s89s90;s30;s1s65s88s90;s28s61s92;s3s66s67s68s70;s2s3s66s69s71s95;s60s61s92;s67;s38s98;s38s99;s6s68s72s74s98s100;s35s36s41s100s101;s8s34s37s68s70s74s95s101s102;s38;s38s72s100s104;s40s104s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s118s121;;s30s92s97s124;s60s97s125;s35s98s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.2050"
                           xFract="0.97946507"
                           y3="0.29939"
                           yFract="0.03375217"
                           z3="0.07036"
                           zFract="0.00264162"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.87126"
                           xFract="0.34726885"
                           y3="0.5445"
                           yFract="0.06138501"
                           z3="14.86922"
                           zFract="0.55825541"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26652"
                           xFract="0.35780865"
                           y3="2.77418"
                           yFract="0.31275126"
                           z3="14.75103"
                           zFract="0.55381804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97656"
                           xFract="0.26991726"
                           y3="2.09914"
                           yFract="0.23664963"
                           z3="12.68181"
                           zFract="0.47613049"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.65314"
                           xFract="0.25371474"
                           y3="0.09435"
                           yFract="0.01063669"
                           z3="12.66355"
                           zFract="0.47544493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="11.58052"
                           xFract="0.99841779"
                           y3="2.34563"
                           yFract="0.26443804"
                           z3="12.76798"
                           zFract="0.47936569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28023"
                           xFract="0.99377032"
                           y3="0.17591"
                           yFract="0.01983147"
                           z3="12.67603"
                           zFract="0.47591349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36789"
                           xFract="0.39631598"
                           y3="3.99867"
                           yFract="0.45079594"
                           z3="10.56361"
                           zFract="0.39660402"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.12195"
                           xFract="0.40809236"
                           y3="1.63172"
                           yFract="0.18395435"
                           z3="10.54678"
                           zFract="0.39597215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.80949"
                           xFract="0.15590102"
                           y3="3.83247"
                           yFract="0.43205913"
                           z3="10.61519"
                           zFract="0.39854056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59775"
                           xFract="0.16541456"
                           y3="1.5649"
                           yFract="0.1764213"
                           z3="10.59575"
                           zFract="0.3978107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45719"
                           xFract="0.42882197"
                           y3="3.57667"
                           yFract="0.40322115"
                           z3="4.06289"
                           zFract="0.15253862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1607"
                           xFract="0.42848339"
                           y3="1.33709"
                           yFract="0.15073881"
                           z3="4.23849"
                           zFract="0.15913141"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75808"
                           xFract="0.16377652"
                           y3="3.60371"
                           yFract="0.40626954"
                           z3="4.20004"
                           zFract="0.15768783"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47469"
                           xFract="0.16622704"
                           y3="1.33734"
                           yFract="0.15076699"
                           z3="4.1470"
                           zFract="0.15569648"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.30166"
                           xFract="0.08853315"
                           y3="0.68392"
                           yFract="0.07710273"
                           z3="2.00271"
                           zFract="0.07519047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62329"
                           xFract="0.09084426"
                           y3="2.93205"
                           yFract="0.33054896"
                           z3="2.17662"
                           zFract="0.08171981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.87611"
                           xFract="0.33938296"
                           y3="0.6928"
                           yFract="0.07810383"
                           z3="2.15209"
                           zFract="0.08079885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.07063"
                           xFract="0.32202038"
                           y3="3.06979"
                           yFract="0.34607728"
                           z3="2.01466"
                           zFract="0.07563913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59163"
                           xFract="0.21372499"
                           y3="2.4293"
                           yFract="0.2738707"
                           z3="26.62403"
                           zFract="0.99958228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.47639"
                           xFract="0.22630061"
                           y3="0.27455"
                           yFract="0.0309518"
                           z3="26.59997"
                           zFract="0.99867896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.43804"
                           xFract="0.97681902"
                           y3="2.48202"
                           yFract="0.27981417"
                           z3="26.50179"
                           zFract="0.99499285"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5483"
                           xFract="0.0885948"
                           y3="2.84207"
                           yFract="0.32040494"
                           z3="14.88146"
                           zFract="0.55871495"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31254"
                           xFract="0.09244029"
                           y3="0.63345"
                           yFract="0.07141292"
                           z3="14.79978"
                           zFract="0.55564833"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.82468"
                           xFract="0.98307821"
                           y3="4.77271"
                           yFract="0.53805847"
                           z3="0.04557"
                           zFract="0.0017109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.55484"
                           xFract="0.35362758"
                           y3="5.07979"
                           yFract="0.57267759"
                           z3="14.61473"
                           zFract="0.54870074"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.78016"
                           xFract="0.35196226"
                           y3="7.23165"
                           yFract="0.81527068"
                           z3="14.78727"
                           zFract="0.55517865"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.38266"
                           xFract="0.23107715"
                           y3="6.95567"
                           yFract="0.78415767"
                           z3="12.52495"
                           zFract="0.47024128"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.16344"
                           xFract="0.24576891"
                           y3="4.58328"
                           yFract="0.5167028"
                           z3="12.66488"
                           zFract="0.47549487"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.02622"
                           xFract="0.98755939"
                           y3="6.77434"
                           yFract="0.76371517"
                           z3="12.68136"
                           zFract="0.4761136"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.67509"
                           xFract="0.00603094"
                           y3="4.5264"
                           yFract="0.51029035"
                           z3="12.84672"
                           zFract="0.48232193"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.0423"
                           xFract="0.41330728"
                           y3="8.32945"
                           yFract="0.93903278"
                           z3="10.54364"
                           zFract="0.39585426"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.75516"
                           xFract="0.4112007"
                           y3="6.13743"
                           yFract="0.69191219"
                           z3="10.47636"
                           zFract="0.39332827"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.38497"
                           xFract="0.15042103"
                           y3="8.39055"
                           yFract="0.94592098"
                           z3="10.5493"
                           zFract="0.39606676"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.95593"
                           xFract="0.14310895"
                           y3="6.0451"
                           yFract="0.68150323"
                           z3="10.61604"
                           zFract="0.39857247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="9.03178"
                           xFract="0.43628573"
                           y3="7.90358"
                           yFract="0.8910217"
                           z3="4.15957"
                           zFract="0.15616841"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.77795"
                           xFract="0.43700401"
                           y3="5.71914"
                           yFract="0.64475565"
                           z3="4.21343"
                           zFract="0.15819055"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.43466"
                           xFract="0.17950791"
                           y3="7.9606"
                           yFract="0.89744993"
                           z3="4.11194"
                           zFract="0.15438017"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.18419"
                           xFract="0.1817904"
                           y3="5.75423"
                           yFract="0.64871157"
                           z3="4.1557"
                           zFract="0.15602311"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.80438"
                           xFract="0.0792678"
                           y3="5.18313"
                           yFract="0.58432777"
                           z3="2.12672"
                           zFract="0.07984635"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.1426"
                           xFract="0.08967309"
                           y3="7.3164"
                           yFract="0.8248251"
                           z3="2.10917"
                           zFract="0.07918745"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.42397"
                           xFract="0.34018863"
                           y3="5.09153"
                           yFract="0.57400111"
                           z3="1.95165"
                           zFract="0.07327346"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.65811"
                           xFract="0.34419659"
                           y3="7.15802"
                           yFract="0.8069699"
                           z3="2.22018"
                           zFract="0.08335525"/>
                     <atom elementType="Cu"
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                           x3="6.40068"
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               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.2035"
                           xFract="0.97953394"
                           y3="0.29557"
                           yFract="0.03332152"
                           z3="0.06815"
                           zFract="0.00255865"/>
                     <atom elementType="Cu"
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                           x3="3.86628"
                           xFract="0.34680744"
                           y3="0.54406"
                           yFract="0.0613354"
                           z3="14.87333"
                           zFract="0.55840972"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26809"
                           xFract="0.35801605"
                           y3="2.77322"
                           yFract="0.31264303"
                           z3="14.74932"
                           zFract="0.55375384"/>
                     <atom elementType="Cu"
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                           x3="3.97878"
                           xFract="0.26984653"
                           y3="2.10424"
                           yFract="0.23722459"
                           z3="12.68298"
                           zFract="0.47617442"/>
                     <atom elementType="Cu"
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                           x3="2.66445"
                           xFract="0.25449146"
                           y3="0.10016"
                           yFract="0.01129168"
                           z3="12.66453"
                           zFract="0.47548173"/>
                     <atom elementType="Cu"
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                           x3="11.58777"
                           xFract="0.99938323"
                           y3="2.34106"
                           yFract="0.26392284"
                           z3="12.77592"
                           zFract="0.47966379"/>
                     <atom elementType="Cu"
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                           x3="10.28116"
                           xFract="0.99387239"
                           y3="0.17571"
                           yFract="0.01980892"
                           z3="12.67968"
                           zFract="0.47605052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36698"
                           xFract="0.39573053"
                           y3="4.00748"
                           yFract="0.45178914"
                           z3="10.55914"
                           zFract="0.3964362"/>
                     <atom elementType="Cu"
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                           x3="5.12046"
                           xFract="0.40808498"
                           y3="1.62927"
                           yFract="0.18367815"
                           z3="10.54934"
                           zFract="0.39606826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.80346"
                           xFract="0.15559977"
                           y3="3.82737"
                           yFract="0.43148418"
                           z3="10.61584"
                           zFract="0.39856496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60277"
                           xFract="0.16612845"
                           y3="1.56093"
                           yFract="0.17597374"
                           z3="10.61034"
                           zFract="0.39835847"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46263"
                           xFract="0.42935986"
                           y3="3.57655"
                           yFract="0.40320762"
                           z3="4.05338"
                           zFract="0.15218157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15792"
                           xFract="0.42839179"
                           y3="1.3339"
                           yFract="0.15037918"
                           z3="4.23854"
                           zFract="0.15913329"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76236"
                           xFract="0.1644007"
                           y3="3.60005"
                           yFract="0.40585692"
                           z3="4.20546"
                           zFract="0.15789132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.4710"
                           xFract="0.16585325"
                           y3="1.33758"
                           yFract="0.15079405"
                           z3="4.14709"
                           zFract="0.15569986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.29483"
                           xFract="0.08798356"
                           y3="0.68184"
                           yFract="0.07686823"
                           z3="1.9958"
                           zFract="0.07493104"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62388"
                           xFract="0.09080942"
                           y3="2.93369"
                           yFract="0.33073385"
                           z3="2.16916"
                           zFract="0.08143973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.87104"
                           xFract="0.33893813"
                           y3="0.69191"
                           yFract="0.07800349"
                           z3="2.14887"
                           zFract="0.08067796"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.08407"
                           xFract="0.32307102"
                           y3="3.07443"
                           yFract="0.34660038"
                           z3="2.01562"
                           zFract="0.07567517"/>
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                           id="a28"
                           x3="3.59356"
                           xFract="0.21308706"
                           y3="2.44396"
                           yFract="0.27552342"
                           z3="26.62048"
                           zFract="0.99944899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.46311"
                           xFract="0.22550234"
                           y3="0.26571"
                           yFract="0.02995521"
                           z3="26.59618"
                           zFract="0.99853667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4329"
                           xFract="0.97633805"
                           y3="2.48165"
                           yFract="0.27977246"
                           z3="26.49667"
                           zFract="0.99480063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54883"
                           xFract="0.08894417"
                           y3="2.83679"
                           yFract="0.31980969"
                           z3="14.89646"
                           zFract="0.55927812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32231"
                           xFract="0.09280568"
                           y3="0.64389"
                           yFract="0.07258988"
                           z3="14.7992"
                           zFract="0.55562655"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.81771"
                           xFract="0.98223424"
                           y3="4.77561"
                           yFract="0.53838541"
                           z3="0.0558"
                           zFract="0.00209498"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.35388298"
                           y3="5.07661"
                           yFract="0.57231908"
                           z3="14.61549"
                           zFract="0.54872928"/>
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                           xFract="0.35227617"
                           y3="7.23488"
                           yFract="0.81563482"
                           z3="14.79708"
                           zFract="0.55554696"/>
                     <atom elementType="Cu"
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                           xFract="0.23139695"
                           y3="6.9598"
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                     <atom elementType="Cu"
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                           y3="4.57728"
                           yFract="0.51602638"
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                           zFract="0.47574867"/>
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                           xFract="0.98814045"
                           y3="6.76805"
                           yFract="0.76300606"
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                           xFract="0.0070968"
                           y3="4.52256"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="2.12821"
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                     <atom elementType="Cu"
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                           y3="7.31883"
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                           z3="2.1120"
                           zFract="0.0792937"/>
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                           y3="5.0981"
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                           z3="1.9484"
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                     <atom elementType="Cu"
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                           y3="7.15908"
                           yFract="0.8070894"
                           z3="2.21574"
                           zFract="0.08318855"/>
                     <atom elementType="Cu"
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                           xFract="0.23721604"
                           y3="6.87529"
                           yFract="0.77509592"
                           z3="26.5928"
                           zFract="0.99840977"/>
                     <atom elementType="Cu"
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                           x3="5.16973"
                           xFract="0.23809069"
                           y3="4.73039"
                           yFract="0.53328746"
                           z3="26.51109"
                           zFract="0.99534202"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.19873"
                           xFract="0.99840047"
                           y3="6.88081"
                           yFract="0.77571822"
                           z3="0.01759"
                           zFract="0.00066041"/>
                     <atom elementType="Cu"
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                           x3="5.23912"
                           xFract="0.10012532"
                           y3="7.29815"
                           yFract="0.82276766"
                           z3="14.62589"
                           zFract="0.54911974"/>
                     <atom elementType="Cu"
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                           xFract="0.11742103"
                           y3="4.94805"
                           yFract="0.55782568"
                           z3="14.80501"
                           zFract="0.55584469"/>
                     <atom elementType="Cu"
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                           xFract="0.46271638"
                           y3="0.24995"
                           yFract="0.02817848"
                           z3="0.04942"
                           zFract="0.00185544"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.02207"
                           xFract="0.84861383"
                           y3="0.57186"
                           yFract="0.06446948"
                           z3="14.81644"
                           zFract="0.55627382"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.19426"
                           xFract="0.84034701"
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                           yFract="0.31252466"
                           z3="14.74755"
                           zFract="0.55368739"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97989"
                           xFract="0.26954905"
                           y3="2.11144"
                           yFract="0.23803629"
                           z3="12.68459"
                           zFract="0.47623487"/>
                     <atom elementType="Cu"
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                           x3="2.6754"
                           xFract="0.25524093"
                           y3="0.10583"
                           yFract="0.0119309"
                           z3="12.66578"
                           zFract="0.47552866"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35279"
                           xFract="0.00038336"
                           y3="2.3363"
                           yFract="0.26338621"
                           z3="12.78347"
                           zFract="0.47994725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28193"
                           xFract="0.99397463"
                           y3="0.17523"
                           yFract="0.01975481"
                           z3="12.6832"
                           zFract="0.47618268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3663"
                           xFract="0.39520812"
                           y3="4.01557"
                           yFract="0.45270118"
                           z3="10.55421"
                           zFract="0.3962511"/>
                     <atom elementType="Cu"
                           id="a9"
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                           xFract="0.40808287"
                           y3="1.6269"
                           yFract="0.18341096"
                           z3="10.55129"
                           zFract="0.39614147"/>
                     <atom elementType="Cu"
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                           x3="3.79711"
                           xFract="0.15528589"
                           y3="3.82194"
                           yFract="0.43087202"
                           z3="10.61627"
                           zFract="0.39858111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.60754"
                           xFract="0.16677679"
                           y3="1.55769"
                           yFract="0.17560847"
                           z3="10.62482"
                           zFract="0.39890211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46778"
                           xFract="0.42987281"
                           y3="3.57637"
                           yFract="0.40318732"
                           z3="4.04439"
                           zFract="0.15184405"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.42824774"
                           y3="1.33119"
                           yFract="0.15007366"
                           z3="4.23803"
                           zFract="0.15911414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7677"
                           xFract="0.16513908"
                           y3="3.5962"
                           yFract="0.40542289"
                           z3="4.2111"
                           zFract="0.15810307"/>
                     <atom elementType="Cu"
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                           xFract="0.16557224"
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                           yFract="0.15081321"
                           z3="4.14741"
                           zFract="0.15571187"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.08740292"
                           y3="0.67993"
                           yFract="0.07665291"
                           z3="1.98977"
                           zFract="0.07470465"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.09069426"
                           y3="2.9353"
                           yFract="0.33091536"
                           z3="2.16089"
                           zFract="0.08112924"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.33840081"
                           y3="0.69105"
                           yFract="0.07790654"
                           z3="2.14589"
                           zFract="0.08056608"/>
                     <atom elementType="Cu"
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                           xFract="0.3241561"
                           y3="3.07858"
                           yFract="0.34706824"
                           z3="2.01682"
                           zFract="0.07572022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59664"
                           xFract="0.21252252"
                           y3="2.45931"
                           yFract="0.27725393"
                           z3="26.61682"
                           zFract="0.99931158"/>
                     <atom elementType="Cu"
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                           xFract="0.22472033"
                           y3="0.25601"
                           yFract="0.02886166"
                           z3="26.59207"
                           zFract="0.99838236"/>
                     <atom elementType="Cu"
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                           xFract="0.9758188"
                           y3="2.48137"
                           yFract="0.27974089"
                           z3="26.49174"
                           zFract="0.99461553"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.08937895"
                           y3="2.83119"
                           yFract="0.31917836"
                           z3="14.91152"
                           zFract="0.55984354"/>
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                           xFract="0.09321286"
                           y3="0.65442"
                           yFract="0.073777"
                           z3="14.79846"
                           zFract="0.55559877"/>
                     <atom elementType="Cu"
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                           xFract="0.9814383"
                           y3="4.77745"
                           yFract="0.53859284"
                           z3="0.06603"
                           zFract="0.00247905"/>
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                           xFract="0.35409577"
                           y3="5.07332"
                           yFract="0.57194818"
                           z3="14.61697"
                           zFract="0.54878484"/>
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                           xFract="0.35250816"
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                           yFract="0.81603391"
                           z3="14.80698"
                           zFract="0.55591865"/>
                     <atom elementType="Cu"
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                           xFract="0.23183723"
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                           yFract="0.78492992"
                           z3="12.52296"
                           zFract="0.47016657"/>
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                           xFract="0.24673017"
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                           yFract="0.51528796"
                           z3="12.67828"
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                           xFract="0.98879111"
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                           yFract="0.76227102"
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                           zFract="0.47629006"/>
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                           xFract="0.00815918"
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                           yFract="0.50936704"
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                           xFract="0.41210835"
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                           yFract="0.93772842"
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                           xFract="0.41168364"
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                           xFract="0.14987928"
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                           yFract="0.94704158"
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                           xFract="0.14340528"
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                           yFract="0.68053369"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.43592693"
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                           xFract="0.18097179"
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                           xFract="0.08843785"
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                           xFract="0.9977288"
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                           z3="0.02412"
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                           xFract="0.84064486"
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                           xFract="0.9039874"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="0.28648"
                           yFract="0.03229674"
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                     <atom elementType="Cu"
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                           y3="0.17446"
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                           yFract="0.14982902"
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                           yFract="0.40497082"
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                           xFract="0.16538595"
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                           yFract="0.15083238"
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                           x3="2.62258"
                           xFract="0.09050268"
                           y3="2.93688"
                           yFract="0.33109348"
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                           yFract="0.07781635"
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                           zFract="0.08046433"/>
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                           xFract="0.32526157"
                           y3="3.08223"
                           yFract="0.34747973"
                           z3="2.01825"
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                           xFract="0.21203211"
                           y3="2.47525"
                           yFract="0.27905094"
                           z3="26.61302"
                           zFract="0.99916891"/>
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                           xFract="0.22395995"
                           y3="0.24558"
                           yFract="0.02768582"
                           z3="26.5876"
                           zFract="0.99821454"/>
                     <atom elementType="Cu"
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                           xFract="0.97526479"
                           y3="2.48117"
                           yFract="0.27971834"
                           z3="26.48698"
                           zFract="0.99443682"/>
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                           xFract="0.08989754"
                           y3="2.82535"
                           yFract="0.31851998"
                           z3="14.92662"
                           zFract="0.56041046"/>
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                           xFract="0.09366078"
                           y3="0.66492"
                           yFract="0.07496073"
                           z3="14.79758"
                           zFract="0.55556573"/>
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                           xFract="0.98070006"
                           y3="4.77818"
                           yFract="0.53867514"
                           z3="0.0762"
                           zFract="0.00286088"/>
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                           xFract="0.35426369"
                           y3="5.06996"
                           yFract="0.57156939"
                           z3="14.61924"
                           zFract="0.54887007"/>
                     <atom elementType="Cu"
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                           xFract="0.3526552"
                           y3="7.24222"
                           yFract="0.81646231"
                           z3="14.81694"
                           zFract="0.55629259"/>
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                           xFract="0.23239913"
                           y3="6.96381"
                           yFract="0.78507535"
                           z3="12.52192"
                           zFract="0.47012752"/>
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                           xFract="0.24727026"
                           y3="4.56366"
                           yFract="0.51449091"
                           z3="12.68469"
                           zFract="0.47623862"/>
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                           xFract="0.98951135"
                           y3="6.75478"
                           yFract="0.76151004"
                           z3="12.68839"
                           zFract="0.47637753"/>
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                           xFract="0.00920946"
                           y3="4.51333"
                           yFract="0.50881689"
                           z3="12.8527"
                           zFract="0.48254645"/>
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                           xFract="0.41149445"
                           y3="8.3110"
                           yFract="0.93695279"
                           z3="10.55839"
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                           xFract="0.41189809"
                           y3="6.13403"
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                           xFract="0.14967319"
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                           xFract="0.14364321"
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                           yFract="0.68010079"
                           z3="10.58322"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           xFract="0.43556721"
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                           xFract="0.17770398"
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                           yFract="0.64854247"
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                           xFract="0.07728724"
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                           zFract="0.07999953"/>
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                           xFract="0.33651676"
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                     <bond atomRefs2="a106 a109" order="S"/>
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
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                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;;;s4;s4s8s9;s4s5s6s9s10;;s11s12;s9s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25;;s28;;s2s6;s2s5s6s31;;s3;s34;;s8s10s34;;s6s10s31s37;;s8s36s40;s36s40s41;s8s10s36s37;s10s13s15s43;s43s44;s8s15s41s44s45;s41s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;;s60;s33;s34s35s36;s3s31s34s37s39s63;s26;s7;s66;s7;s7s68;s3s4s9s37s68s69;s2s4s5s9s69s70;;s7s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s1s85s87s88s89;s84s86s89s90;s30;s1s65s88s90;s28s61s92;s3s66s67s68s70;s2s3s66s69s71s95;s60s61s92;s67;s38s98;s38s99;s68s72s74s98s100;s35s36s40s41s100s101;s8s34s37s68s70s74s95s101s102;s38;s38s72s100s104;s40s104s105;s40s41s72s74s100s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s92s97s124;s60s97s125;s35s98s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.19608"
                           xFract="0.97961614"
                           y3="0.28126"
                           yFract="0.03170826"
                           z3="0.05661"
                           zFract="0.00212539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.85075"
                           xFract="0.34514691"
                           y3="0.54662"
                           yFract="0.06162401"
                           z3="14.88466"
                           zFract="0.55883509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.27073"
                           xFract="0.35846771"
                           y3="2.76978"
                           yFract="0.31225522"
                           z3="14.74395"
                           zFract="0.55355223"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97904"
                           xFract="0.26831051"
                           y3="2.13194"
                           yFract="0.24034739"
                           z3="12.6893"
                           zFract="0.4764117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.69592"
                           xFract="0.25664347"
                           y3="0.11649"
                           yFract="0.01313267"
                           z3="12.66924"
                           zFract="0.47565856"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3683"
                           xFract="0.00245343"
                           y3="2.32644"
                           yFract="0.26227463"
                           z3="12.79738"
                           zFract="0.48046949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28308"
                           xFract="0.99419118"
                           y3="0.17338"
                           yFract="0.01954625"
                           z3="12.68987"
                           zFract="0.4764331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36556"
                           xFract="0.39436701"
                           y3="4.02921"
                           yFract="0.45423891"
                           z3="10.54312"
                           zFract="0.39583474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11666"
                           xFract="0.40810461"
                           y3="1.62234"
                           yFract="0.18289688"
                           z3="10.55337"
                           zFract="0.39621957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.78373"
                           xFract="0.15464132"
                           y3="3.8102"
                           yFract="0.42954849"
                           z3="10.61645"
                           zFract="0.39858786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.6161"
                           xFract="0.16784138"
                           y3="1.55363"
                           yFract="0.17515076"
                           z3="10.65312"
                           zFract="0.39996462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4771"
                           xFract="0.43081093"
                           y3="3.57587"
                           yFract="0.40313096"
                           z3="4.02836"
                           zFract="0.15124221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14798"
                           xFract="0.4277832"
                           y3="1.32748"
                           yFract="0.14965541"
                           z3="4.23526"
                           zFract="0.15901014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78156"
                           xFract="0.16695279"
                           y3="3.58803"
                           yFract="0.40450183"
                           z3="4.2227"
                           zFract="0.15853859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.46562"
                           xFract="0.16529642"
                           y3="1.33814"
                           yFract="0.15085718"
                           z3="4.14861"
                           zFract="0.15575692"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.27316"
                           xFract="0.08615703"
                           y3="0.67671"
                           yFract="0.0762899"
                           z3="1.98061"
                           zFract="0.07436074"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62077"
                           xFract="0.09023747"
                           y3="2.93845"
                           yFract="0.33127048"
                           z3="2.1422"
                           zFract="0.08042754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.85003"
                           xFract="0.33701821"
                           y3="0.68958"
                           yFract="0.07774081"
                           z3="2.14076"
                           zFract="0.08037347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.12421"
                           xFract="0.32637388"
                           y3="3.08536"
                           yFract="0.34783259"
                           z3="2.01988"
                           zFract="0.07583511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.60604"
                           xFract="0.2116145"
                           y3="2.4917"
                           yFract="0.28090546"
                           z3="26.60909"
                           zFract="0.99902136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.42183"
                           xFract="0.22322963"
                           y3="0.23453"
                           yFract="0.02644008"
                           z3="26.58277"
                           zFract="0.9980332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4156"
                           xFract="0.97468508"
                           y3="2.48101"
                           yFract="0.27970031"
                           z3="26.48239"
                           zFract="0.99426449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55469"
                           xFract="0.09050162"
                           y3="2.81931"
                           yFract="0.31783905"
                           z3="14.94177"
                           zFract="0.56097925"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35417"
                           xFract="0.09414517"
                           y3="0.67531"
                           yFract="0.07613206"
                           z3="14.79656"
                           zFract="0.55552744"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.79636"
                           xFract="0.98002915"
                           y3="4.77775"
                           yFract="0.53862666"
                           z3="0.08624"
                           zFract="0.00323783"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.55492"
                           xFract="0.35438001"
                           y3="5.06658"
                           yFract="0.57118834"
                           z3="14.62239"
                           zFract="0.54898833"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.79633"
                           xFract="0.35271801"
                           y3="7.24625"
                           yFract="0.81691664"
                           z3="14.8269"
                           zFract="0.55666653"/>
                     <atom elementType="Cu"
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                           xFract="0.23308279"
                           y3="6.96365"
                           yFract="0.78505731"
                           z3="12.52077"
                           zFract="0.47008435"/>
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                           x3="5.16902"
                           xFract="0.24784635"
                           y3="4.55609"
                           yFract="0.5136375"
                           z3="12.69079"
                           zFract="0.47646764"/>
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                           id="a38"
                           x3="14.03897"
                           xFract="0.99030021"
                           y3="6.7478"
                           yFract="0.76072314"
                           z3="12.69062"
                           zFract="0.47646126"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.70751"
                           xFract="0.01023675"
                           y3="4.50794"
                           yFract="0.50820924"
                           z3="12.85315"
                           zFract="0.48256334"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="9.00243"
                           xFract="0.4108825"
                           y3="8.30341"
                           yFract="0.93609712"
                           z3="10.56303"
                           zFract="0.39658224"/>
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                           xFract="0.41209314"
                           y3="6.13199"
                           yFract="0.6912989"
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                           xFract="0.14951757"
                           y3="8.40708"
                           yFract="0.94778451"
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                           zFract="0.39504518"/>
                     <atom elementType="Cu"
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                           x3="4.95519"
                           xFract="0.14393352"
                           y3="6.02919"
                           yFract="0.67970959"
                           z3="10.57051"
                           zFract="0.39686308"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.33333355"
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                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43508304"
                           y3="7.95954"
                           yFract="0.89733043"
                           z3="4.15973"
                           zFract="0.15617442"/>
                     <atom elementType="Cu"
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                           xFract="0.43768109"
                           y3="5.70673"
                           yFract="0.64335659"
                           z3="4.22062"
                           zFract="0.15846049"/>
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                           x3="6.43388"
                           xFract="0.17708853"
                           y3="8.00217"
                           yFract="0.90213639"
                           z3="4.12925"
                           zFract="0.15503007"/>
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                           xFract="0.18017666"
                           y3="5.75208"
                           yFract="0.64846919"
                           z3="4.13885"
                           zFract="0.15539049"/>
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                           x3="3.7862"
                           xFract="0.07666479"
                           y3="5.19782"
                           yFract="0.58598387"
                           z3="2.13184"
                           zFract="0.08003858"/>
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                           x3="5.12384"
                           xFract="0.08710759"
                           y3="7.32942"
                           yFract="0.82629293"
                           z3="2.11959"
                           zFract="0.07957866"/>
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                           x3="6.38972"
                           xFract="0.33517734"
                           y3="5.12111"
                           yFract="0.57733586"
                           z3="1.94207"
                           zFract="0.07291378"/>
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                           xFract="0.34495415"
                           y3="7.17044"
                           yFract="0.80837009"
                           z3="2.19521"
                           zFract="0.08241776"/>
                     <atom elementType="Cu"
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                           xFract="0.23659973"
                           y3="6.88198"
                           yFract="0.77585012"
                           z3="26.6004"
                           zFract="0.9986951"/>
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                           xFract="0.23598175"
                           y3="4.73486"
                           yFract="0.5337914"
                           z3="26.50742"
                           zFract="0.99520423"/>
                     <atom elementType="Cu"
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                           xFract="0.99611754"
                           y3="6.91168"
                           yFract="0.7791984"
                           z3="0.03698"
                           zFract="0.00138839"/>
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                           xFract="0.10235493"
                           y3="7.28494"
                           yFract="0.82127841"
                           z3="14.61314"
                           zFract="0.54864105"/>
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                           xFract="0.11725885"
                           y3="4.93352"
                           yFract="0.55618762"
                           z3="14.80669"
                           zFract="0.55590776"/>
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                           y3="0.28849"
                           yFract="0.03252334"
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                           zFract="0.00227707"/>
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                           xFract="0.84972835"
                           y3="0.5555"
                           yFract="0.06262511"
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                           zFract="0.55690118"/>
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                           xFract="0.84132053"
                           y3="2.76114"
                           yFract="0.31128117"
                           z3="14.85095"
                           zFract="0.55756947"/>
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                           xFract="0.75219531"
                           y3="2.19447"
                           yFract="0.2473968"
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                           zFract="0.47016056"/>
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                           xFract="0.74320665"
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                           yFract="0.00135396"
                           z3="12.56424"
                           zFract="0.4717164"/>
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                           xFract="0.49779528"
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                           yFract="0.25134821"
                           z3="12.62664"
                           zFract="0.47405917"/>
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                           xFract="0.50245756"
                           y3="0.04933"
                           yFract="0.00556129"
                           z3="12.68431"
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                           xFract="0.90632339"
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                           yFract="0.43820553"
                           z3="10.64787"
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                           xFract="0.90381701"
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                           yFract="0.1816038"
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                           yFract="0.43286407"
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                           xFract="0.64959315"
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                           yFract="0.18612453"
                           z3="10.51437"
                           zFract="0.39475534"/>
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                           xFract="0.58333343"
                           y3="0.73919"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.58333354"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
                           y3="2.95675"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.92501428"
                           y3="3.57224"
                           yFract="0.40272172"
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                           zFract="0.15651119"/>
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                           yFract="0.15379622"
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                           zFract="0.1560111"/>
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                           xFract="0.68022126"
                           y3="3.58952"
                           yFract="0.40466981"
                           z3="4.05877"
                           zFract="0.15238394"/>
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                           yFract="0.15801256"
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                           y3="0.90665"
                           yFract="0.10221252"
                           z3="1.97481"
                           zFract="0.07414299"/>
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                           xFract="0.58234897"
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                           yFract="0.33420726"
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                           yFract="0.09200423"
                           z3="2.03112"
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                           xFract="0.83827516"
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                           yFract="0.3314486"
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                           xFract="0.71934331"
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                           yFract="0.28120421"
                           z3="26.46557"
                           zFract="0.993633"/>
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                           xFract="0.7206552"
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                           z3="0.12027"
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                           y3="2.41772"
                           yFract="0.27256522"
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                           zFract="0.99617588"/>
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                           y3="2.62004"
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                           z3="14.5349"
                           zFract="0.54570358"/>
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                           xFract="0.60397911"
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                           yFract="0.04370793"
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                           zFract="0.55191529"/>
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                           xFract="0.48709438"
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                           yFract="0.52991439"
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                           zFract="0.99572009"/>
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                           xFract="0.85453063"
                           y3="7.19016"
                           yFract="0.81059325"
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                           zFract="0.55566372"/>
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                           xFract="0.74283094"
                           y3="6.6927"
                           yFract="0.75451136"
                           z3="12.59659"
                           zFract="0.47293096"/>
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                           xFract="0.743577"
                           y3="4.5338"
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                           z3="12.66619"
                           zFract="0.47554405"/>
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                           xFract="0.49041492"
                           y3="6.68895"
                           yFract="0.7540886"
                           z3="12.63206"
                           zFract="0.47426266"/>
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                           xFract="0.49666963"
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                           yFract="0.50312708"
                           z3="12.64759"
                           zFract="0.47484572"/>
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                           x3="14.03028"
                           xFract="0.90194067"
                           y3="8.30029"
                           yFract="0.93574538"
                           z3="10.59681"
                           zFract="0.39785049"/>
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                           xFract="0.89674752"
                           y3="6.12222"
                           yFract="0.69019746"
                           z3="10.61519"
                           zFract="0.39854056"/>
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                           xFract="0.66124265"
                           y3="8.28786"
                           yFract="0.93434407"
                           z3="10.43092"
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                           xFract="0.66333439"
                           y3="6.11832"
                           yFract="0.68975779"
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                           xFract="0.58333365"
                           y3="5.17431"
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                           zFract="0.31398164"/>
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                           xFract="0.58333376"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333376"
                           y3="5.17431"
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                           z3="8.36295"
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                           xFract="0.83333289"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                           xFract="0.75000065"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000054"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.94077292"
                           y3="7.91964"
                           yFract="0.89283225"
                           z3="4.21024"
                           zFract="0.15807078"/>
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                           xFract="0.91929862"
                           y3="5.8073"
                           yFract="0.6546945"
                           z3="4.1370"
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                           xFract="0.67422164"
                           y3="8.04304"
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                           z3="4.16958"
                           zFract="0.15654423"/>
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                           xFract="0.67281822"
                           y3="5.80361"
                           yFract="0.6542785"
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                           xFract="0.58795764"
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                           yFract="0.57847111"
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                           y3="7.35382"
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                           xFract="0.83512285"
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                           xFract="0.75857743"
                           y3="6.83597"
                           yFract="0.77066312"
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                           zFract="0.99426074"/>
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                           xFract="0.73369103"
                           y3="4.71443"
                           yFract="0.53148819"
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                           zFract="0.9973773"/>
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                           xFract="0.48142709"
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                           yFract="0.77498543"
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                           xFract="0.58602587"
                           y3="7.24793"
                           yFract="0.81710603"
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                           zFract="0.55057083"/>
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                           x3="8.98026"
                           xFract="0.59734132"
                           y3="4.95714"
                           yFract="0.55885046"
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                  <bondArray>
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                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;;;s4;s4s8s9;s4s5s6s9s10;;s11s12;s9s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25;;s28;;s2s6;s2s5s6s31;;s3;s34;;s8s10s34;;s6s10s37;;s8s36s40;s36s40s41;s8s10s36s37;s10s13s15s43;s43s44;s8s15s41s44s45;s41s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;;s60;s33;s34s35s36;s3s31s34s37s39s63;s26;s7;s66;s7;s7s68;s3s4s9s37s68s69;s2s4s5s9s69s70;;s7s68s72;s8s41s68s72s73;s8s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s1s85s87s88s89;s84s86s89s90;s30;s1s65s88s90;s28s61s92;s3s66s67s68s70;s2s3s66s69s71s95;s60s61s92;s67;s38s98;s38s99;s68s72s74s98s100;s35s36s40s41s100s101;s8s34s37s68s70s74s95s101s102;s38;s38s72s100s104;s40s104s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s107s108s109;s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s92s97s124;s60s97s125;s35s98s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.19238"
                           xFract="0.97957"
                           y3="0.27567"
                           yFract="0.03107806"
                           z3="0.05115"
                           zFract="0.00192039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.84569"
                           xFract="0.34452662"
                           y3="0.54886"
                           yFract="0.06187654"
                           z3="14.88809"
                           zFract="0.55896387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.27086"
                           xFract="0.3585565"
                           y3="2.76843"
                           yFract="0.31210302"
                           z3="14.74222"
                           zFract="0.55348728"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97721"
                           xFract="0.26739285"
                           y3="2.14505"
                           yFract="0.24182536"
                           z3="12.69243"
                           zFract="0.47652921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.70536"
                           xFract="0.25729342"
                           y3="0.12131"
                           yFract="0.01367606"
                           z3="12.67154"
                           zFract="0.47574491"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3762"
                           xFract="0.00350545"
                           y3="2.32146"
                           yFract="0.2617132"
                           z3="12.8037"
                           zFract="0.48070677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28353"
                           xFract="0.9943146"
                           y3="0.17197"
                           yFract="0.01938729"
                           z3="12.69302"
                           zFract="0.47655136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36547"
                           xFract="0.39405609"
                           y3="4.03457"
                           yFract="0.45484317"
                           z3="10.53706"
                           zFract="0.39560722"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11564"
                           xFract="0.40813073"
                           y3="1.62011"
                           yFract="0.18264548"
                           z3="10.55351"
                           zFract="0.39622482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77689"
                           xFract="0.15432582"
                           y3="3.80395"
                           yFract="0.42884389"
                           z3="10.61618"
                           zFract="0.39857773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61976"
                           xFract="0.16823931"
                           y3="1.55291"
                           yFract="0.17506959"
                           z3="10.66673"
                           zFract="0.40047559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48119"
                           xFract="0.43122603"
                           y3="3.57559"
                           yFract="0.40309939"
                           z3="4.02152"
                           zFract="0.15098541"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14416"
                           xFract="0.42745703"
                           y3="1.32665"
                           yFract="0.14956184"
                           z3="4.23296"
                           zFract="0.15892379"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79001"
                           xFract="0.16801848"
                           y3="3.58376"
                           yFract="0.40402045"
                           z3="4.22847"
                           zFract="0.15875522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.46589"
                           xFract="0.16530248"
                           y3="1.3385"
                           yFract="0.15089776"
                           z3="4.14944"
                           zFract="0.15578809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.26567"
                           xFract="0.08549679"
                           y3="0.67545"
                           yFract="0.07614785"
                           z3="1.97756"
                           zFract="0.07424623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61826"
                           xFract="0.08990561"
                           y3="2.93999"
                           yFract="0.33144409"
                           z3="2.13193"
                           zFract="0.08004196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.84098"
                           xFract="0.33616394"
                           y3="0.68906"
                           yFract="0.07768219"
                           z3="2.13865"
                           zFract="0.08029425"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1370"
                           xFract="0.32747661"
                           y3="3.08795"
                           yFract="0.34812458"
                           z3="2.02171"
                           zFract="0.07590382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.61225"
                           xFract="0.21127099"
                           y3="2.50855"
                           yFract="0.28280507"
                           z3="26.6050"
                           zFract="0.99886781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.40806"
                           xFract="0.22253572"
                           y3="0.22299"
                           yFract="0.02513911"
                           z3="26.57757"
                           zFract="0.99783797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.40939"
                           xFract="0.9740878"
                           y3="2.48085"
                           yFract="0.27968227"
                           z3="26.47795"
                           zFract="0.9940978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55818"
                           xFract="0.09118846"
                           y3="2.81317"
                           yFract="0.31714685"
                           z3="14.95694"
                           zFract="0.5615488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36534"
                           xFract="0.09466415"
                           y3="0.68545"
                           yFract="0.07727521"
                           z3="14.7954"
                           zFract="0.55548388"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.78931"
                           xFract="0.97943216"
                           y3="4.77613"
                           yFract="0.53844403"
                           z3="0.09608"
                           zFract="0.00360726"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.55361"
                           xFract="0.35444208"
                           y3="5.06321"
                           yFract="0.57080842"
                           z3="14.62648"
                           zFract="0.54914189"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.79854"
                           xFract="0.3526959"
                           y3="7.25047"
                           yFract="0.81739238"
                           z3="14.83681"
                           zFract="0.5570386"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4151"
                           xFract="0.23388528"
                           y3="6.96204"
                           yFract="0.78487581"
                           z3="12.51944"
                           zFract="0.47003441"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.17063"
                           xFract="0.24845674"
                           y3="4.54805"
                           yFract="0.5127311"
                           z3="12.69649"
                           zFract="0.47668164"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.04358"
                           xFract="0.99115784"
                           y3="6.74057"
                           yFract="0.75990806"
                           z3="12.69266"
                           zFract="0.47653785"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.7143"
                           xFract="0.01123281"
                           y3="4.50203"
                           yFract="0.50754296"
                           z3="12.85282"
                           zFract="0.48255095"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.99145"
                           xFract="0.41027666"
                           y3="8.29514"
                           yFract="0.93516479"
                           z3="10.56746"
                           zFract="0.39674857"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.76149"
                           xFract="0.41226797"
                           y3="6.12946"
                           yFract="0.69101368"
                           z3="10.40694"
                           zFract="0.39072194"/>
                     <atom elementType="Cu"
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                           x3="6.38526"
                           xFract="0.14941442"
                           y3="8.40891"
                           yFract="0.94799082"
                           z3="10.5139"
                           zFract="0.39473769"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.95689"
                           xFract="0.14427198"
                           y3="6.02613"
                           yFract="0.67936462"
                           z3="10.55703"
                           zFract="0.39635698"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           y3="7.97675"
                           yFract="0.89927063"
                           z3="4.1607"
                           zFract="0.15621084"/>
                     <atom elementType="Cu"
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                           yFract="0.64315141"
                           z3="4.22214"
                           zFract="0.15851756"/>
                     <atom elementType="Cu"
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                           x3="6.43435"
                           xFract="0.17648055"
                           y3="8.01377"
                           yFract="0.90344413"
                           z3="4.13541"
                           zFract="0.15526134"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.16211"
                           xFract="0.17979419"
                           y3="5.7514"
                           yFract="0.64839253"
                           z3="4.13471"
                           zFract="0.15523506"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.78234"
                           xFract="0.07607091"
                           y3="5.20167"
                           yFract="0.58641791"
                           z3="2.13268"
                           zFract="0.08007011"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.11939"
                           xFract="0.0864082"
                           y3="7.33412"
                           yFract="0.82682279"
                           z3="2.1219"
                           zFract="0.07966539"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.38065"
                           xFract="0.33378844"
                           y3="5.13004"
                           yFract="0.57834259"
                           z3="1.94108"
                           zFract="0.07287661"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.67759"
                           xFract="0.34502917"
                           y3="7.17699"
                           yFract="0.80910851"
                           z3="2.18627"
                           zFract="0.08208212"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.39639"
                           xFract="0.23641471"
                           y3="6.88476"
                           yFract="0.77616353"
                           z3="26.60344"
                           zFract="0.99880924"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.14285"
                           xFract="0.23519124"
                           y3="4.73527"
                           yFract="0.53383762"
                           z3="26.50641"
                           zFract="0.99516631"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.18998"
                           xFract="0.99518041"
                           y3="6.92278"
                           yFract="0.78044977"
                           z3="0.04326"
                           zFract="0.00162417"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.25921"
                           xFract="0.10310477"
                           y3="7.28009"
                           yFract="0.82073164"
                           z3="14.60984"
                           zFract="0.54851715"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.04483"
                           xFract="0.11702953"
                           y3="4.92969"
                           yFract="0.55575584"
                           z3="14.80819"
                           zFract="0.55596408"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.8747"
                           xFract="0.45897373"
                           y3="0.30081"
                           yFract="0.03391226"
                           z3="0.06317"
                           zFract="0.00237168"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.02437"
                           xFract="0.85012921"
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                           y3="2.76698"
                           yFract="0.31193955"
                           z3="14.74062"
                           zFract="0.5534272"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97455"
                           xFract="0.26629496"
                           y3="2.15992"
                           yFract="0.24350175"
                           z3="12.69609"
                           zFract="0.47666663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.71417"
                           xFract="0.25790555"
                           y3="0.12571"
                           yFract="0.0141721"
                           z3="12.67426"
                           zFract="0.47584703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3841"
                           xFract="0.00455464"
                           y3="2.31653"
                           yFract="0.26115741"
                           z3="12.80958"
                           zFract="0.48092754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28395"
                           xFract="0.99445368"
                           y3="0.17023"
                           yFract="0.01919113"
                           z3="12.69603"
                           zFract="0.47666437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36555"
                           xFract="0.39382377"
                           y3="4.03883"
                           yFract="0.45532343"
                           z3="10.53074"
                           zFract="0.39536994"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11473"
                           xFract="0.40816815"
                           y3="1.61787"
                           yFract="0.18239295"
                           z3="10.55308"
                           zFract="0.39620868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77009"
                           xFract="0.15402493"
                           y3="3.79751"
                           yFract="0.42811787"
                           z3="10.61564"
                           zFract="0.39855745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62293"
                           xFract="0.16853978"
                           y3="1.55307"
                           yFract="0.17508763"
                           z3="10.67985"
                           zFract="0.40096818"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48487"
                           xFract="0.43160054"
                           y3="3.57532"
                           yFract="0.40306895"
                           z3="4.01559"
                           zFract="0.15076277"/>
                     <atom elementType="Cu"
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                           xFract="0.42706414"
                           y3="1.32664"
                           yFract="0.14956071"
                           z3="4.23005"
                           zFract="0.15881454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7994"
                           xFract="0.16918102"
                           y3="3.5794"
                           yFract="0.40352892"
                           z3="4.23409"
                           zFract="0.15896622"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.16540272"
                           y3="1.33906"
                           yFract="0.1509609"
                           z3="4.15038"
                           zFract="0.15582338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.25809"
                           xFract="0.08481366"
                           y3="0.67444"
                           yFract="0.07603398"
                           z3="1.97558"
                           zFract="0.07417189"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.08950889"
                           y3="2.94152"
                           yFract="0.33161658"
                           z3="2.12115"
                           zFract="0.07963723"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.33519672"
                           y3="0.68876"
                           yFract="0.07764837"
                           z3="2.13683"
                           zFract="0.08022592"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.32855315"
                           y3="3.0900"
                           yFract="0.34835569"
                           z3="2.02371"
                           zFract="0.07597891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.61938"
                           xFract="0.2110004"
                           y3="2.5257"
                           yFract="0.2847385"
                           z3="26.60074"
                           zFract="0.99870787"/>
                     <atom elementType="Cu"
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                           x3="2.39453"
                           xFract="0.2218844"
                           y3="0.21111"
                           yFract="0.0237998"
                           z3="26.57202"
                           zFract="0.99762959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.40307"
                           xFract="0.97348203"
                           y3="2.48065"
                           yFract="0.27965972"
                           z3="26.47364"
                           zFract="0.99393598"/>
                     <atom elementType="Cu"
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                           xFract="0.09195509"
                           y3="2.8070"
                           yFract="0.31645127"
                           z3="14.9721"
                           zFract="0.56211797"/>
                     <atom elementType="Cu"
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                           xFract="0.09521082"
                           y3="0.69522"
                           yFract="0.07837665"
                           z3="14.79413"
                           zFract="0.5554362"/>
                     <atom elementType="Cu"
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                           xFract="0.97891997"
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                           yFract="0.53812499"
                           z3="0.1056"
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                     <atom elementType="Cu"
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                           xFract="0.35444819"
                           y3="5.05988"
                           yFract="0.570433"
                           z3="14.63155"
                           zFract="0.54933224"/>
                     <atom elementType="Cu"
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                           xFract="0.3525917"
                           y3="7.25483"
                           yFract="0.81788392"
                           z3="14.8466"
                           zFract="0.55740616"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.2348062"
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                           yFract="0.7845297"
                           z3="12.5179"
                           zFract="0.4699766"/>
                     <atom elementType="Cu"
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                           xFract="0.24909651"
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                           yFract="0.5117796"
                           z3="12.7017"
                           zFract="0.47687725"/>
                     <atom elementType="Cu"
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                           xFract="0.99208214"
                           y3="6.73311"
                           yFract="0.75906705"
                           z3="12.69445"
                           zFract="0.47660505"/>
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                           xFract="0.01218563"
                           y3="4.49564"
                           yFract="0.50682258"
                           z3="12.85169"
                           zFract="0.48250853"/>
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                           xFract="0.40968387"
                           y3="8.28624"
                           yFract="0.93416144"
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                           zFract="0.39690438"/>
                     <atom elementType="Cu"
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                           xFract="0.41242021"
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                           yFract="0.69067208"
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                           zFract="0.39021847"/>
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                           xFract="0.14936711"
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                           yFract="0.94807763"
                           z3="10.50528"
                           zFract="0.39441406"/>
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                           xFract="0.14465203"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           yFract="0.83333332"
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                           zFract="0.08009302"/>
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                           xFract="0.23623322"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           yFract="0.42737606"
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                           xFract="0.08411239"
                           y3="0.6737"
                           yFract="0.07595056"
                           z3="1.97465"
                           zFract="0.07413698"/>
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                           x3="2.61128"
                           xFract="0.08905221"
                           y3="2.94304"
                           yFract="0.33178794"
                           z3="2.10996"
                           zFract="0.07921711"/>
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                           x3="3.8198"
                           xFract="0.33411638"
                           y3="0.6887"
                           yFract="0.07764161"
                           z3="2.13529"
                           zFract="0.08016811"/>
                     <atom elementType="Cu"
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                           xFract="0.32958845"
                           y3="3.0915"
                           yFract="0.34852479"
                           z3="2.02584"
                           zFract="0.07605887"/>
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                           xFract="0.21080362"
                           y3="2.54303"
                           yFract="0.28669222"
                           z3="26.5963"
                           zFract="0.99854117"/>
                     <atom elementType="Cu"
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                           xFract="0.22128187"
                           y3="0.19904"
                           yFract="0.02243907"
                           z3="26.56614"
                           zFract="0.99740883"/>
                     <atom elementType="Cu"
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                           x3="11.39673"
                           xFract="0.97287883"
                           y3="2.48037"
                           yFract="0.27962816"
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                           zFract="0.99377867"/>
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                           xFract="0.09279867"
                           y3="2.80092"
                           yFract="0.31576583"
                           z3="14.98723"
                           zFract="0.56268602"/>
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                           xFract="0.09577926"
                           y3="0.7045"
                           yFract="0.07942284"
                           z3="14.79276"
                           zFract="0.55538477"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.77575"
                           xFract="0.97849438"
                           y3="4.76928"
                           yFract="0.53767179"
                           z3="0.11471"
                           zFract="0.00430671"/>
                     <atom elementType="Cu"
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                           xFract="0.35439357"
                           y3="5.05664"
                           yFract="0.57006774"
                           z3="14.63762"
                           zFract="0.54956013"/>
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                           xFract="0.35240767"
                           y3="7.25929"
                           yFract="0.81838672"
                           z3="14.85621"
                           zFract="0.55776696"/>
                     <atom elementType="Cu"
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                           x3="6.43074"
                           xFract="0.23583897"
                           y3="6.95447"
                           yFract="0.78402239"
                           z3="12.51609"
                           zFract="0.46990864"/>
                     <atom elementType="Cu"
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                           xFract="0.249763"
                           y3="4.5308"
                           yFract="0.51078639"
                           z3="12.70633"
                           zFract="0.47705108"/>
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                           xFract="0.99306903"
                           y3="6.72544"
                           yFract="0.75820236"
                           z3="12.6959"
                           zFract="0.47665949"/>
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                           xFract="0.01308417"
                           y3="4.48881"
                           yFract="0.50605259"
                           z3="12.84978"
                           zFract="0.48243682"/>
                     <atom elementType="Cu"
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                           xFract="0.40911053"
                           y3="8.27677"
                           yFract="0.93309382"
                           z3="10.57545"
                           zFract="0.39704855"/>
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                           xFract="0.41254653"
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                           xFract="0.14938113"
                           y3="8.40931"
                           yFract="0.94803591"
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                           zFract="0.39407841"/>
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                           xFract="0.14506792"
                           y3="6.02138"
                           yFract="0.67882912"
                           z3="10.52821"
                           zFract="0.39527495"/>
                     <atom elementType="Cu"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
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                           xFract="0.33333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           zFract="0.23548614"/>
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           xFract="0.43285838"
                           y3="8.01411"
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                           zFract="0.1563306"/>
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                           xFract="0.43701014"
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                           xFract="0.17532088"
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                           zFract="0.15578734"/>
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                           xFract="0.17907192"
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                           xFract="0.07500501"
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                           xFract="0.33089525"
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                           xFract="0.23348466"
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                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
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                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
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                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.17677"
                           xFract="0.97908144"
                           y3="0.2573"
                           yFract="0.02900709"
                           z3="0.03029"
                           zFract="0.00113722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.83265"
                           xFract="0.3426357"
                           y3="0.55982"
                           yFract="0.06311213"
                           z3="14.89719"
                           zFract="0.55930553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26881"
                           xFract="0.35861846"
                           y3="2.76378"
                           yFract="0.3115788"
                           z3="14.73804"
                           zFract="0.55333034"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.96714"
                           xFract="0.26363581"
                           y3="2.19426"
                           yFract="0.24737312"
                           z3="12.70494"
                           zFract="0.47699889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.72974"
                           xFract="0.25901871"
                           y3="0.13293"
                           yFract="0.01498606"
                           z3="12.68106"
                           zFract="0.47610233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39958"
                           xFract="0.00659867"
                           y3="2.30708"
                           yFract="0.26009205"
                           z3="12.81995"
                           zFract="0.48131687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.2849"
                           xFract="0.99480404"
                           y3="0.16566"
                           yFract="0.01867592"
                           z3="12.70161"
                           zFract="0.47687387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36609"
                           xFract="0.3936048"
                           y3="4.04365"
                           yFract="0.45586682"
                           z3="10.51755"
                           zFract="0.39487473"/>
                     <atom elementType="Cu"
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                           x3="5.11321"
                           xFract="0.40827622"
                           y3="1.61332"
                           yFract="0.18188"
                           z3="10.55063"
                           zFract="0.39611669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.75718"
                           xFract="0.15351081"
                           y3="3.78427"
                           yFract="0.42662524"
                           z3="10.61369"
                           zFract="0.39848424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62757"
                           xFract="0.16882426"
                           y3="1.55606"
                           yFract="0.17542471"
                           z3="10.70415"
                           zFract="0.40188051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49091"
                           xFract="0.43221673"
                           y3="3.57485"
                           yFract="0.40301597"
                           z3="4.00686"
                           zFract="0.15043501"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13151"
                           xFract="0.42606866"
                           y3="1.32937"
                           yFract="0.14986848"
                           z3="4.22249"
                           zFract="0.1585307"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82073"
                           xFract="0.17175674"
                           y3="3.57065"
                           yFract="0.40254247"
                           z3="4.24441"
                           zFract="0.15935367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47323"
                           xFract="0.16586748"
                           y3="1.34119"
                           yFract="0.15120102"
                           z3="4.15258"
                           zFract="0.15590598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.24288"
                           xFract="0.08339744"
                           y3="0.67322"
                           yFract="0.07589645"
                           z3="1.97475"
                           zFract="0.07414073"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60692"
                           xFract="0.08854198"
                           y3="2.94454"
                           yFract="0.33195704"
                           z3="2.09846"
                           zFract="0.07878535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.80772"
                           xFract="0.33292401"
                           y3="0.68893"
                           yFract="0.07766754"
                           z3="2.1340"
                           zFract="0.08011967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.17125"
                           xFract="0.33056744"
                           y3="3.09244"
                           yFract="0.34863077"
                           z3="2.02806"
                           zFract="0.07614222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.63615"
                           xFract="0.21068059"
                           y3="2.56042"
                           yFract="0.28865271"
                           z3="26.59169"
                           zFract="0.99836809"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.36878"
                           xFract="0.22073165"
                           y3="0.18696"
                           yFract="0.02107721"
                           z3="26.55996"
                           zFract="0.99717681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.39047"
                           xFract="0.97229076"
                           y3="2.47996"
                           yFract="0.27958193"
                           z3="26.46535"
                           zFract="0.99362474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57356"
                           xFract="0.093712"
                           y3="2.79504"
                           yFract="0.31510294"
                           z3="15.00226"
                           zFract="0.56325031"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39872"
                           xFract="0.09636173"
                           y3="0.71315"
                           yFract="0.08039801"
                           z3="14.79131"
                           zFract="0.55533033"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.76935"
                           xFract="0.97816039"
                           y3="4.76412"
                           yFract="0.53709007"
                           z3="0.12328"
                           zFract="0.00462847"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.54635"
                           xFract="0.35428116"
                           y3="5.05349"
                           yFract="0.56971262"
                           z3="14.64471"
                           zFract="0.54982632"/>
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                           xFract="0.35214898"
                           y3="7.26381"
                           yFract="0.81889629"
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                           xFract="0.23697562"
                           y3="6.94856"
                           yFract="0.78335612"
                           z3="12.51399"
                           zFract="0.4698298"/>
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                           xFract="0.25044917"
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                           yFract="0.50976162"
                           z3="12.71033"
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                           xFract="0.99411617"
                           y3="6.71755"
                           yFract="0.75731287"
                           z3="12.69695"
                           zFract="0.47669891"/>
                     <atom elementType="Cu"
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                           xFract="0.01391698"
                           y3="4.48157"
                           yFract="0.50523638"
                           z3="12.84709"
                           zFract="0.48233582"/>
                     <atom elementType="Cu"
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                           xFract="0.40856228"
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                           xFract="0.14551462"
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                           yFract="0.67864649"
                           z3="10.5131"
                           zFract="0.39470765"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
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                           y3="5.17431"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.43186895"
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                           yFract="0.64311533"
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                           xFract="0.17873372"
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                           xFract="0.32940878"
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                           xFract="0.23585073"
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                           xFract="0.99189021"
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                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;;;s4;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25;;;;s2s6;s2s5s6s31;;s3;s34;;s3s4s8s10s34;;s4s6s10s37;;s8s36s40;s36s40s41;s8s10s36s37;s10s13s15s43;s42s43s44;s8s15s41s44s45;s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;;s28s60;s33;s34s35s36;s3s31s34s37s39s63;s26;s7;s66;s7;s7s68;s3s4s9s37s68s69;s40;;s7s68;s8s41s72s73;s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s87s88;s1s85s87s88s89;s84s85s86s89s90;s30;s1s65s88s90;s28s61s92;s3s66s67s68s70;s2s3s66s69s95;s60s61s92;s67;s38s98;s38s71;s68s72s98s100;s35s36s40s41s71s100s101;s8s34s37s68s70s74s95s101s102;s38;s38s72s100s104;s40s71s100s104s105;s40s41s72s74s100s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s72s79s105s107s108s109;s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s46s48s49s53s77s80s82s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s97s124;s60s97s125;s35s71s98s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.16999"
                           xFract="0.97877799"
                           y3="0.25094"
                           yFract="0.02829009"
                           z3="0.02202"
                           zFract="0.00082673"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.82946"
                           xFract="0.34204297"
                           y3="0.56481"
                           yFract="0.06367468"
                           z3="14.89979"
                           zFract="0.55940314"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.2673"
                           xFract="0.35856912"
                           y3="2.76204"
                           yFract="0.31138264"
                           z3="14.73717"
                           zFract="0.55329768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.96258"
                           xFract="0.26211623"
                           y3="2.21332"
                           yFract="0.24952188"
                           z3="12.71008"
                           zFract="0.47719187"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.73641"
                           xFract="0.25951716"
                           y3="0.13564"
                           yFract="0.01529157"
                           z3="12.68517"
                           zFract="0.47625664"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40698"
                           xFract="0.00756861"
                           y3="2.30269"
                           yFract="0.25959714"
                           z3="12.82442"
                           zFract="0.48148469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28551"
                           xFract="0.99502368"
                           y3="0.16282"
                           yFract="0.01835575"
                           z3="12.70416"
                           zFract="0.47696961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36648"
                           xFract="0.39362146"
                           y3="4.04403"
                           yFract="0.45590966"
                           z3="10.51082"
                           zFract="0.39462205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11255"
                           xFract="0.40834538"
                           y3="1.61095"
                           yFract="0.18161281"
                           z3="10.5487"
                           zFract="0.39604423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.75137"
                           xFract="0.15331954"
                           y3="3.7776"
                           yFract="0.42587328"
                           z3="10.61225"
                           zFract="0.39843018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62893"
                           xFract="0.16880202"
                           y3="1.55881"
                           yFract="0.17573473"
                           z3="10.71512"
                           zFract="0.40229237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49326"
                           xFract="0.43245406"
                           y3="3.57471"
                           yFract="0.40300018"
                           z3="4.00419"
                           zFract="0.15033477"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12702"
                           xFract="0.42546626"
                           y3="1.33228"
                           yFract="0.15019654"
                           z3="4.21788"
                           zFract="0.15835762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83247"
                           xFract="0.1731459"
                           y3="3.56634"
                           yFract="0.40205658"
                           z3="4.2489"
                           zFract="0.15952225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.47781"
                           xFract="0.16621543"
                           y3="1.34295"
                           yFract="0.15139944"
                           z3="4.1538"
                           zFract="0.15595178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.23535"
                           xFract="0.08267354"
                           y3="0.67302"
                           yFract="0.0758739"
                           z3="1.97581"
                           zFract="0.07418053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60206"
                           xFract="0.08798406"
                           y3="2.94602"
                           yFract="0.33212389"
                           z3="2.08677"
                           zFract="0.07834645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.79473"
                           xFract="0.33162476"
                           y3="0.68948"
                           yFract="0.07772954"
                           z3="2.1329"
                           zFract="0.08007837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.18077"
                           xFract="0.33147435"
                           y3="3.09284"
                           yFract="0.34867586"
                           z3="2.03035"
                           zFract="0.0762282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.64565"
                           xFract="0.21063293"
                           y3="2.57772"
                           yFract="0.29060305"
                           z3="26.58689"
                           zFract="0.99818788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.35684"
                           xFract="0.22023839"
                           y3="0.17503"
                           yFract="0.01973226"
                           z3="26.55352"
                           zFract="0.99693502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.38437"
                           xFract="0.97172846"
                           y3="2.47937"
                           yFract="0.27951542"
                           z3="26.46132"
                           zFract="0.99347343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58035"
                           xFract="0.09468834"
                           y3="2.78948"
                           yFract="0.31447612"
                           z3="15.01715"
                           zFract="0.56380935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.40929"
                           xFract="0.09694896"
                           y3="0.72104"
                           yFract="0.0812875"
                           z3="14.78981"
                           zFract="0.55527401"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.76328"
                           xFract="0.9779195"
                           y3="4.75788"
                           yFract="0.53638659"
                           z3="0.13121"
                           zFract="0.0049262"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.54286"
                           xFract="0.35411066"
                           y3="5.05047"
                           yFract="0.56937215"
                           z3="14.65279"
                           zFract="0.55012968"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.79989"
                           xFract="0.35181871"
                           y3="7.26837"
                           yFract="0.81941037"
                           z3="14.87459"
                           zFract="0.55845702"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4474"
                           xFract="0.23820846"
                           y3="6.94129"
                           yFract="0.78253652"
                           z3="12.51157"
                           zFract="0.46973894"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.17762"
                           xFract="0.25114703"
                           y3="4.51243"
                           yFract="0.50871542"
                           z3="12.71364"
                           zFract="0.47732553"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.06721"
                           xFract="0.99521852"
                           y3="6.70946"
                           yFract="0.75640083"
                           z3="12.69753"
                           zFract="0.47672069"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.73336"
                           xFract="0.01467256"
                           y3="4.47402"
                           yFract="0.50438522"
                           z3="12.84365"
                           zFract="0.48220667"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.94625"
                           xFract="0.40804229"
                           y3="8.25649"
                           yFract="0.93080753"
                           z3="10.58194"
                           zFract="0.39729221"/>
                     <atom elementType="Cu"
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                           xFract="0.41271753"
                           y3="6.11421"
                           yFract="0.68929444"
                           z3="10.35634"
                           zFract="0.3888222"/>
                     <atom elementType="Cu"
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                           xFract="0.14960121"
                           y3="8.40499"
                           yFract="0.94754889"
                           z3="10.47782"
                           zFract="0.39338309"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.14598766"
                           y3="6.01866"
                           yFract="0.67852248"
                           z3="10.49769"
                           zFract="0.3941291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           y3="8.0541"
                           yFract="0.90799079"
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                     <atom elementType="Cu"
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                           y3="5.70656"
                           yFract="0.64333742"
                           z3="4.2258"
                           zFract="0.15865497"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.43924"
                           xFract="0.17429514"
                           y3="8.06101"
                           yFract="0.9087698"
                           z3="4.16513"
                           zFract="0.15637716"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.14665"
                           xFract="0.17841049"
                           y3="5.74917"
                           yFract="0.64814112"
                           z3="4.12006"
                           zFract="0.15468503"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.77099"
                           xFract="0.07414544"
                           y3="5.21617"
                           yFract="0.58805259"
                           z3="2.13331"
                           zFract="0.08009377"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.10282"
                           xFract="0.08338178"
                           y3="7.35911"
                           yFract="0.82964007"
                           z3="2.13067"
                           zFract="0.07999465"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.3450"
                           xFract="0.32790937"
                           y3="5.17259"
                           yFract="0.58313953"
                           z3="1.94247"
                           zFract="0.0729288"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.69733"
                           xFract="0.34473271"
                           y3="7.21644"
                           yFract="0.81355596"
                           z3="2.14347"
                           zFract="0.08047522"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.39537"
                           xFract="0.23563815"
                           y3="6.89677"
                           yFract="0.7775175"
                           z3="26.61762"
                           zFract="0.99934162"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.10427"
                           xFract="0.2316213"
                           y3="4.73178"
                           yFract="0.53344417"
                           z3="26.50368"
                           zFract="0.99506381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.17012"
                           xFract="0.99065299"
                           y3="6.9687"
                           yFract="0.78562663"
                           z3="0.06695"
                           zFract="0.0025136"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.27789"
                           xFract="0.1060965"
                           y3="7.25937"
                           yFract="0.81839574"
                           z3="14.60224"
                           zFract="0.54823182"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.02077"
                           xFract="0.1152081"
                           y3="4.92033"
                           yFract="0.55470063"
                           z3="14.81966"
                           zFract="0.55639471"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.87617"
                           xFract="0.45662972"
                           y3="0.34494"
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                           x3="5.26536"
                           xFract="0.35848174"
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                           yFract="0.31117858"
                           z3="14.73667"
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                     <atom elementType="Cu"
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                           xFract="0.26049901"
                           y3="2.23335"
                           yFract="0.25177999"
                           z3="12.71566"
                           zFract="0.47740137"/>
                     <atom elementType="Cu"
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                           xFract="0.25997862"
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                           yFract="0.01552268"
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                           zFract="0.47642822"/>
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                           xFract="0.00848608"
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                           yFract="0.25913492"
                           z3="12.82841"
                           zFract="0.4816345"/>
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                           xFract="0.99528134"
                           y3="0.1596"
                           yFract="0.01799274"
                           z3="12.70653"
                           zFract="0.47705859"/>
                     <atom elementType="Cu"
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                           xFract="0.39372278"
                           y3="4.04296"
                           yFract="0.45578903"
                           z3="10.50409"
                           zFract="0.39436938"/>
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                           xFract="0.40842295"
                           y3="1.6085"
                           yFract="0.18133661"
                           z3="10.54637"
                           zFract="0.39595676"/>
                     <atom elementType="Cu"
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                           xFract="0.15318737"
                           y3="3.77099"
                           yFract="0.4251281"
                           z3="10.61045"
                           zFract="0.3983626"/>
                     <atom elementType="Cu"
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                           xFract="0.16866917"
                           y3="1.56231"
                           yFract="0.17612931"
                           z3="10.72516"
                           zFract="0.40266931"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333333"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
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                           zFract="0.31398164"/>
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                           xFract="0.33333343"
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                           yFract="0.33333355"
                           z3="8.36295"
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                           xFract="0.25000022"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43264182"
                           y3="3.57467"
                           yFract="0.40299567"
                           z3="4.00273"
                           zFract="0.15027995"/>
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                           xFract="0.42479235"
                           y3="1.33632"
                           yFract="0.150652"
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                           zFract="0.15816652"/>
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                           xFract="0.17458281"
                           y3="3.56217"
                           yFract="0.40158647"
                           z3="4.2528"
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                           xFract="0.16662734"
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                           yFract="0.15166324"
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                           xFract="0.08194572"
                           y3="0.67308"
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                           z3="1.97774"
                           zFract="0.07425299"/>
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                           xFract="0.08738235"
                           y3="2.94748"
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                           z3="2.07499"
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                           xFract="0.33022613"
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                           yFract="0.07783213"
                           z3="2.13194"
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                           xFract="0.33229594"
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                           yFract="0.3486612"
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                           xFract="0.21065877"
                           y3="2.59479"
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                           xFract="0.21980253"
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                           xFract="0.97120353"
                           y3="2.47855"
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                           xFract="0.09571797"
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                           zFract="0.56436125"/>
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                           xFract="0.09753461"
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                           yFract="0.08207666"
                           z3="14.78827"
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                           xFract="0.97777193"
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                           yFract="0.81992106"
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                           xFract="0.08674524"
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                           yFract="0.3324497"
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                           yFract="0.07797756"
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                           yFract="0.34859018"
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                           yFract="0.29440565"
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                           xFract="0.21942564"
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                           yFract="0.01718104"
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                           xFract="0.97072814"
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                           yFract="0.27929784"
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                           z3="15.04629"
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                           xFract="0.97771496"
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                           yFract="0.53465947"
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                           yFract="0.56873519"
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                           xFract="0.35098027"
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                           yFract="0.82042725"
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                           xFract="0.24091654"
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                           yFract="0.7804633"
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                           xFract="0.25255012"
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                           xFract="0.99756394"
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                           yFract="0.75452377"
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                           xFract="0.0159065"
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                           yFract="0.50261638"
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.14527"
                           xFract="0.97739267"
                           y3="0.2327"
                           yFract="0.02623378"
                           z3="26.62949"
                           zFract="0.99978727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.82531"
                           xFract="0.34060964"
                           y3="0.58305"
                           yFract="0.065731"
                           z3="14.90614"
                           zFract="0.55964155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26035"
                           xFract="0.35820398"
                           y3="2.75648"
                           yFract="0.31075582"
                           z3="14.73694"
                           zFract="0.55328904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.94663"
                           xFract="0.25707149"
                           y3="2.27519"
                           yFract="0.25649689"
                           z3="12.72785"
                           zFract="0.47785903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.75182"
                           xFract="0.26079283"
                           y3="0.1397"
                           yFract="0.01574928"
                           z3="12.70019"
                           zFract="0.47682056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4266"
                           xFract="0.01011436"
                           y3="2.29151"
                           yFract="0.25833675"
                           z3="12.83492"
                           zFract="0.48187891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.28853"
                           xFract="0.99592618"
                           y3="0.15204"
                           yFract="0.01714045"
                           z3="12.71068"
                           zFract="0.4772144"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36763"
                           xFract="0.39417341"
                           y3="4.03623"
                           yFract="0.45503032"
                           z3="10.49095"
                           zFract="0.39387605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.11069"
                           xFract="0.408595"
                           y3="1.6033"
                           yFract="0.18075038"
                           z3="10.54073"
                           zFract="0.39574501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73844"
                           xFract="0.15314787"
                           y3="3.75825"
                           yFract="0.42369183"
                           z3="10.60573"
                           zFract="0.39818539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62867"
                           xFract="0.16808275"
                           y3="1.57112"
                           yFract="0.17712252"
                           z3="10.74212"
                           zFract="0.40330606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49768"
                           xFract="0.43286925"
                           y3="3.5750"
                           yFract="0.40303288"
                           z3="4.00348"
                           zFract="0.15030811"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11337"
                           xFract="0.42325028"
                           y3="1.34795"
                           yFract="0.15196312"
                           z3="4.2014"
                           zFract="0.15773889"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87059"
                           xFract="0.17753618"
                           y3="3.55448"
                           yFract="0.40071952"
                           z3="4.25851"
                           zFract="0.15988305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49708"
                           xFract="0.16757935"
                           y3="1.35213"
                           yFract="0.15243436"
                           z3="4.15786"
                           zFract="0.15610421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.21372"
                           xFract="0.08050932"
                           y3="0.67395"
                           yFract="0.07597874"
                           z3="1.9838"
                           zFract="0.07448051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.58501"
                           xFract="0.0860776"
                           y3="2.95031"
                           yFract="0.33260753"
                           z3="2.05163"
                           zFract="0.07702714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.75131"
                           xFract="0.32716459"
                           y3="0.6934"
                           yFract="0.07817147"
                           z3="2.1301"
                           zFract="0.07997325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20183"
                           xFract="0.33363421"
                           y3="3.0910"
                           yFract="0.34846843"
                           z3="2.03709"
                           zFract="0.07648125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.67754"
                           xFract="0.21093761"
                           y3="2.62755"
                           yFract="0.29622071"
                           z3="26.57141"
                           zFract="0.99760669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.32618"
                           xFract="0.21910231"
                           y3="0.14208"
                           yFract="0.0160176"
                           z3="26.53319"
                           zFract="0.99617175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.36793"
                           xFract="0.97031277"
                           y3="2.47601"
                           yFract="0.27913662"
                           z3="26.44942"
                           zFract="0.99302665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60538"
                           xFract="0.09789756"
                           y3="2.7759"
                           yFract="0.31294516"
                           z3="15.06042"
                           zFract="0.56543389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.43715"
                           xFract="0.09865889"
                           y3="0.73896"
                           yFract="0.08330774"
                           z3="14.7852"
                           zFract="0.55510093"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.74753"
                           xFract="0.97774308"
                           y3="4.73373"
                           yFract="0.533664"
                           z3="0.14987"
                           zFract="0.00562677"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.52964"
                           xFract="0.35328612"
                           y3="5.0422"
                           yFract="0.56843982"
                           z3="14.68247"
                           zFract="0.551244"/>
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                           id="a35"
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                           xFract="0.35048663"
                           y3="7.2818"
                           yFract="0.82092442"
                           z3="14.89889"
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                     <atom elementType="Cu"
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                           xFract="0.24236365"
                           y3="6.91195"
                           yFract="0.77922884"
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                           xFract="0.25323847"
                           y3="4.48442"
                           yFract="0.50555768"
                           z3="12.71909"
                           zFract="0.47753015"/>
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                           x3="14.08931"
                           xFract="0.99879499"
                           y3="6.68429"
                           yFract="0.75356325"
                           z3="12.69587"
                           zFract="0.47665837"/>
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                           id="a39"
                           x3="2.73705"
                           xFract="0.01636199"
                           y3="4.45044"
                           yFract="0.50172689"
                           z3="12.82929"
                           zFract="0.48166754"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.91388"
                           xFract="0.40669135"
                           y3="8.22439"
                           yFract="0.92718869"
                           z3="10.58795"
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                           xFract="0.41273307"
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                           xFract="0.1504326"
                           y3="8.38934"
                           yFract="0.94578457"
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                     <atom elementType="Cu"
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                           x3="4.98568"
                           xFract="0.14750953"
                           y3="6.01856"
                           yFract="0.6785112"
                           z3="10.4511"
                           zFract="0.3923799"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
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                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42687628"
                           y3="8.11497"
                           yFract="0.91485306"
                           z3="4.17839"
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                           xFract="0.43313158"
                           y3="5.7197"
                           yFract="0.64481878"
                           z3="4.22476"
                           zFract="0.15861593"/>
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                           y3="8.09306"
                           yFract="0.91238301"
                           z3="4.19018"
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                           xFract="0.17752071"
                           y3="5.74954"
                           yFract="0.64818284"
                           z3="4.11268"
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                           xFract="0.07333274"
                           y3="5.22482"
                           yFract="0.58902776"
                           z3="2.12998"
                           zFract="0.07996874"/>
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                           xFract="0.08090801"
                           y3="7.38403"
                           yFract="0.83244947"
                           z3="2.13745"
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                           xFract="0.32346019"
                           y3="5.21106"
                           yFract="0.5874765"
                           z3="1.94836"
                           zFract="0.07314994"/>
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                           xFract="0.34377969"
                           y3="7.25815"
                           yFract="0.8182582"
                           z3="2.10859"
                           zFract="0.07916567"/>
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                           xFract="0.23482277"
                           y3="6.90377"
                           yFract="0.77830665"
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                           zFract="0.99978727"/>
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                           y3="4.7250"
                           yFract="0.53267982"
                           z3="26.50357"
                           zFract="0.99505968"/>
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                           xFract="0.98663173"
                           y3="7.00112"
                           yFract="0.78928155"
                           z3="0.08255"
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                           y3="7.2435"
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                           zFract="0.54825359"/>
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                           xFract="0.11294427"
                           y3="4.9201"
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                           zFract="0.55692334"/>
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                           xFract="0.45566932"
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                           yFract="0.04171024"
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                           yFract="0.05591729"
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                           xFract="0.84439029"
                           y3="2.80714"
                           yFract="0.31646705"
                           z3="14.90096"
                           zFract="0.55944707"/>
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                           xFract="0.75170155"
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                           yFract="0.25145193"
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                           zFract="0.47267716"/>
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                           y3="0.03711"
                           yFract="0.00418365"
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                           zFract="0.46994055"/>
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                           yFract="0.25611133"
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                           xFract="0.51456921"
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                           yFract="0.99217562"
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                           yFract="0.43830135"
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                           xFract="0.90417874"
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                           yFract="0.43351118"
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                           zFract="0.39103694"/>
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                           yFract="0.1815463"
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                           zFract="0.31398164"/>
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                           xFract="0.58333354"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           yFract="0.33333355"
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                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.92434505"
                           y3="3.68374"
                           yFract="0.41529184"
                           z3="4.12155"
                           zFract="0.15474097"/>
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                           xFract="0.93053613"
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                           yFract="0.15228668"
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                           xFract="0.67852602"
                           y3="3.6480"
                           yFract="0.41126264"
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                           y3="0.9170"
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                           xFract="0.57954979"
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                           yFract="0.34531406"
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                           zFract="0.07336957"/>
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                           y3="2.9040"
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                           z3="1.91159"
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                           xFract="0.72210874"
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                           yFract="0.27333408"
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                           zFract="0.99204825"/>
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                           xFract="0.72003077"
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                           yFract="0.02539276"
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                           y3="2.3794"
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                           zFract="0.5462949"/>
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                           y3="4.70756"
                           yFract="0.53071369"
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                           xFract="0.85970685"
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                           yFract="0.81151543"
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                           xFract="0.7371537"
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                           yFract="0.75598934"
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                           xFract="0.74321432"
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                           yFract="0.51706356"
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                           xFract="0.49168803"
                           y3="4.46666"
                           yFract="0.50355548"
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                           xFract="0.9027012"
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                           yFract="0.93643082"
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                           xFract="0.9026391"
                           y3="6.01027"
                           yFract="0.67757662"
                           z3="10.55851"
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                           xFract="0.65900918"
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                           yFract="0.93103751"
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                           xFract="0.58333376"
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                           xFract="0.83333376"
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                           xFract="0.83333289"
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                           xFract="0.75000054"
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                           zFract="0.23548614"/>
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                           yFract="0.74999965"
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                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           yFract="0.90106877"
                           z3="4.19016"
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                           xFract="0.91665472"
                           y3="5.90381"
                           yFract="0.66557469"
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                           xFract="0.67119421"
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                           yFract="0.83597023"
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                           yFract="0.77363372"
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                           yFract="0.81806204"
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                  <bondArray>
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                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.1358"
                           xFract="0.9767736"
                           y3="0.22728"
                           yFract="0.02562274"
                           z3="26.6196"
                           zFract="0.99941595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.82612"
                           xFract="0.34029922"
                           y3="0.58996"
                           yFract="0.06651001"
                           z3="14.90772"
                           zFract="0.55970087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.25734"
                           xFract="0.35801777"
                           y3="2.75457"
                           yFract="0.31054049"
                           z3="14.7378"
                           zFract="0.55332133"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.94089"
                           xFract="0.25531438"
                           y3="2.29642"
                           yFract="0.25889028"
                           z3="12.73434"
                           zFract="0.4781027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.75542"
                           xFract="0.26114768"
                           y3="0.13964"
                           yFract="0.01574252"
                           z3="12.70597"
                           zFract="0.47703756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43195"
                           xFract="0.01080129"
                           y3="2.28859"
                           yFract="0.25800756"
                           z3="12.83747"
                           zFract="0.48197465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.29009"
                           xFract="0.996322"
                           y3="0.14772"
                           yFract="0.01665343"
                           z3="12.71242"
                           zFract="0.47727973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36783"
                           xFract="0.39451423"
                           y3="4.03053"
                           yFract="0.45438772"
                           z3="10.48467"
                           zFract="0.39364027"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.1100"
                           xFract="0.40868321"
                           y3="1.60054"
                           yFract="0.18043923"
                           z3="10.53754"
                           zFract="0.39562524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73614"
                           xFract="0.15326096"
                           y3="3.75226"
                           yFract="0.42301654"
                           z3="10.60276"
                           zFract="0.39807388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62708"
                           xFract="0.16764172"
                           y3="1.57619"
                           yFract="0.17769409"
                           z3="10.7489"
                           zFract="0.40356062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49837"
                           xFract="0.43291182"
                           y3="3.57544"
                           yFract="0.40308248"
                           z3="4.00567"
                           zFract="0.15039033"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10897"
                           xFract="0.42239004"
                           y3="1.35559"
                           yFract="0.15282443"
                           z3="4.19526"
                           zFract="0.15750837"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8838"
                           xFract="0.17901587"
                           y3="3.55111"
                           yFract="0.4003396"
                           z3="4.26017"
                           zFract="0.15994537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50496"
                           xFract="0.16808658"
                           y3="1.35678"
                           yFract="0.15295859"
                           z3="4.15934"
                           zFract="0.15615978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.20704"
                           xFract="0.0798143"
                           y3="0.67471"
                           yFract="0.07606442"
                           z3="1.98766"
                           zFract="0.07462543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.57873"
                           xFract="0.08538781"
                           y3="2.95167"
                           yFract="0.33276085"
                           z3="2.04027"
                           zFract="0.07660064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73578"
                           xFract="0.32552716"
                           y3="0.69555"
                           yFract="0.07841385"
                           z3="2.12905"
                           zFract="0.07993383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20608"
                           xFract="0.33413314"
                           y3="3.08951"
                           yFract="0.34830045"
                           z3="2.03916"
                           zFract="0.07655897"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.6890"
                           xFract="0.21119122"
                           y3="2.6429"
                           yFract="0.29795121"
                           z3="26.56593"
                           zFract="0.99740095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.31796"
                           xFract="0.21883019"
                           y3="0.13267"
                           yFract="0.01495675"
                           z3="26.52628"
                           zFract="0.99591231"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.36336"
                           xFract="0.96996693"
                           y3="2.47423"
                           yFract="0.27893595"
                           z3="26.44547"
                           zFract="0.99287835"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61512"
                           xFract="0.09902606"
                           y3="2.77275"
                           yFract="0.31259004"
                           z3="15.07416"
                           zFract="0.56594975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44466"
                           xFract="0.09918016"
                           y3="0.74272"
                           yFract="0.08373163"
                           z3="14.78373"
                           zFract="0.55504574"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.74317"
                           xFract="0.97784783"
                           y3="4.72432"
                           yFract="0.53260315"
                           z3="0.15402"
                           zFract="0.00578258"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.52449"
                           xFract="0.35292479"
                           y3="5.03969"
                           yFract="0.56815685"
                           z3="14.69387"
                           zFract="0.55167201"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.79103"
                           xFract="0.34995428"
                           y3="7.2861"
                           yFract="0.82140919"
                           z3="14.90582"
                           zFract="0.55962953"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.48135"
                           xFract="0.24385222"
                           y3="6.89997"
                           yFract="0.77787825"
                           z3="12.49862"
                           zFract="0.46925274"/>
                     <atom elementType="Cu"
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                           x3="5.18452"
                           xFract="0.25390575"
                           y3="4.47544"
                           yFract="0.5045453"
                           z3="12.7194"
                           zFract="0.47754178"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.85478"
                           xFract="0.00005551"
                           y3="6.67569"
                           yFract="0.75259372"
                           z3="12.69406"
                           zFract="0.47659041"/>
                     <atom elementType="Cu"
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                           x3="2.73599"
                           xFract="0.01669366"
                           y3="4.44272"
                           yFract="0.50085656"
                           z3="12.82336"
                           zFract="0.4814449"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.9039"
                           xFract="0.40631504"
                           y3="8.21378"
                           yFract="0.92599255"
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                     <atom elementType="Cu"
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                           xFract="0.41266733"
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                           yFract="0.68662597"
                           z3="10.31863"
                           zFract="0.3874064"/>
                     <atom elementType="Cu"
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                           yFract="0.9449289"
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                     <atom elementType="Cu"
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                           xFract="0.14804065"
                           y3="6.01953"
                           yFract="0.67862056"
                           z3="10.43596"
                           zFract="0.39181148"/>
                     <atom elementType="Cu"
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                           xFract="0.08333344"
                           y3="5.17431"
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                     <atom elementType="Cu"
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                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
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                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                     <atom elementType="Cu"
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                     <atom elementType="Cu"
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                           xFract="0.00000033"
                           y3="6.65268"
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                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                     <atom elementType="Cu"
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                           y3="8.13449"
                           yFract="0.91705368"
                           z3="4.18214"
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                     <atom elementType="Cu"
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                           y3="5.72656"
                           yFract="0.64559215"
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                           zFract="0.15856787"/>
                     <atom elementType="Cu"
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                           xFract="0.1728391"
                           y3="8.10236"
                           yFract="0.91343146"
                           z3="4.19851"
                           zFract="0.15763039"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.13539"
                           xFract="0.17724407"
                           y3="5.75036"
                           yFract="0.64827528"
                           z3="4.11119"
                           zFract="0.15435201"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.76761"
                           xFract="0.07319877"
                           y3="5.22711"
                           yFract="0.58928592"
                           z3="2.12804"
                           zFract="0.07989591"/>
                     <atom elementType="Cu"
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                           x3="5.0885"
                           xFract="0.08005476"
                           y3="7.39333"
                           yFract="0.83349792"
                           z3="2.13987"
                           zFract="0.08034006"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.31496"
                           xFract="0.32203519"
                           y3="5.22477"
                           yFract="0.58902212"
                           z3="1.95106"
                           zFract="0.07325131"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.71586"
                           xFract="0.34330744"
                           y3="7.27382"
                           yFract="0.82002478"
                           z3="2.09742"
                           zFract="0.0787463"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.38822"
                           xFract="0.2344694"
                           y3="6.90512"
                           yFract="0.77845885"
                           z3="26.63347"
                           zFract="0.9999367"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.05731"
                           xFract="0.22757028"
                           y3="4.72231"
                           yFract="0.53237655"
                           z3="26.50402"
                           zFract="0.99507658"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="14.13878"
                           xFract="0.98522459"
                           y3="7.01072"
                           yFract="0.79036382"
                           z3="0.08726"
                           zFract="0.00327612"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.29499"
                           xFract="0.10895087"
                           y3="7.23835"
                           yFract="0.81602602"
                           z3="14.60418"
                           zFract="0.54830465"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.98892"
                           xFract="0.11204213"
                           y3="4.92133"
                           yFract="0.55481337"
                           z3="14.83924"
                           zFract="0.55712983"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.88254"
                           xFract="0.45547942"
                           y3="0.37638"
                           yFract="0.04243175"
                           z3="0.05747"
                           zFract="0.00215767"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.0278"
                           xFract="0.85386423"
                           y3="0.48864"
                           yFract="0.05508755"
                           z3="14.86583"
                           zFract="0.55812813"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.27671"
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                           y3="2.31744"
                           yFract="0.26126"
                           z3="12.74099"
                           zFract="0.47835237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.75827"
                           xFract="0.26146878"
                           y3="0.13888"
                           yFract="0.01565684"
                           z3="12.71206"
                           zFract="0.47726621"/>
                     <atom elementType="Cu"
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                           xFract="0.01138768"
                           y3="2.28612"
                           yFract="0.2577291"
                           z3="12.83957"
                           zFract="0.48205349"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.99677115"
                           y3="0.14306"
                           yFract="0.01612808"
                           z3="12.71394"
                           zFract="0.47733679"/>
                     <atom elementType="Cu"
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                           x3="6.36785"
                           xFract="0.39492598"
                           y3="4.02326"
                           yFract="0.45356813"
                           z3="10.47866"
                           zFract="0.39341463"/>
                     <atom elementType="Cu"
                           id="a9"
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                           xFract="0.40877191"
                           y3="1.59765"
                           yFract="0.18011342"
                           z3="10.53419"
                           zFract="0.39549946"/>
                     <atom elementType="Cu"
                           id="a10"
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                           xFract="0.15347441"
                           y3="3.74662"
                           yFract="0.42238071"
                           z3="10.59937"
                           zFract="0.39794661"/>
                     <atom elementType="Cu"
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                           xFract="0.16711241"
                           y3="1.58151"
                           yFract="0.17829385"
                           z3="10.7545"
                           zFract="0.40377086"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.43290822"
                           y3="3.57611"
                           yFract="0.40315801"
                           z3="4.0090"
                           zFract="0.15051536"/>
                     <atom elementType="Cu"
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                           xFract="0.4214803"
                           y3="1.36442"
                           yFract="0.15381989"
                           z3="4.18894"
                           zFract="0.15727109"/>
                     <atom elementType="Cu"
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                           xFract="0.18047188"
                           y3="3.54816"
                           yFract="0.40000703"
                           z3="4.26097"
                           zFract="0.15997541"/>
                     <atom elementType="Cu"
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                           xFract="0.16859133"
                           y3="1.36234"
                           yFract="0.1535854"
                           z3="4.16088"
                           zFract="0.15621759"/>
                     <atom elementType="Cu"
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                           x3="1.20073"
                           xFract="0.07914412"
                           y3="0.67567"
                           yFract="0.07617265"
                           z3="1.99186"
                           zFract="0.07478312"/>
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                           xFract="0.08468228"
                           y3="2.95298"
                           yFract="0.33290854"
                           z3="2.02925"
                           zFract="0.0761869"/>
                     <atom elementType="Cu"
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                           xFract="0.32383632"
                           y3="0.69818"
                           yFract="0.07871035"
                           z3="2.1278"
                           zFract="0.0798869"/>
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                           xFract="0.33451064"
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                           yFract="0.34809414"
                           z3="2.04107"
                           zFract="0.07663068"/>
                     <atom elementType="Cu"
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                           x3="3.70072"
                           xFract="0.21152378"
                           y3="2.6573"
                           yFract="0.29957462"
                           z3="26.56031"
                           zFract="0.99718995"/>
                     <atom elementType="Cu"
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                           xFract="0.21860418"
                           y3="0.12433"
                           yFract="0.01401653"
                           z3="26.5194"
                           zFract="0.99565401"/>
                     <atom elementType="Cu"
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                           x3="11.35935"
                           xFract="0.96969774"
                           y3="2.47206"
                           yFract="0.27869132"
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                           zFract="0.9927293"/>
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                           xFract="0.10016441"
                           y3="2.77043"
                           yFract="0.3123285"
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                           xFract="0.09966225"
                           y3="0.74527"
                           yFract="0.08401911"
                           z3="14.78233"
                           zFract="0.55499318"/>
                     <atom elementType="Cu"
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                           xFract="0.97801962"
                           y3="4.7145"
                           yFract="0.53149608"
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                           zFract="0.00589447"/>
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                           xFract="0.35253132"
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                           yFract="0.56788741"
                           z3="14.70583"
                           zFract="0.55212104"/>
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                           xFract="0.34939313"
                           y3="7.29027"
                           yFract="0.8218793"
                           z3="14.91206"
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                           xFract="0.24536798"
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                           yFract="0.77642057"
                           z3="12.49464"
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                           xFract="0.25454632"
                           y3="4.46683"
                           yFract="0.50357464"
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                           zFract="0.47752602"/>
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                           xFract="0.00133629"
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                           yFract="0.75161967"
                           z3="12.69156"
                           zFract="0.47649655"/>
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                           yFract="0.50002231"
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                           xFract="0.40597608"
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                           xFract="0.41256519"
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                           xFract="0.15130815"
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                           xFract="0.14858155"
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                           xFract="0.08333344"
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                     <atomArray count="128" elementType="Cu"/>
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               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="10.11562"
                           xFract="0.97532309"
                           y3="0.21806"
                           yFract="0.02458331"
                           z3="26.59939"
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                           yFract="0.01549337"
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                           yFract="0.42178997"
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                           yFract="0.07906096"
                           z3="2.12625"
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                           xFract="0.33476488"
                           y3="3.08556"
                           yFract="0.34785514"
                           z3="2.04277"
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                           xFract="0.21193411"
                           y3="2.67058"
                           yFract="0.30107176"
                           z3="26.55457"
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                           xFract="0.21841793"
                           y3="0.11719"
                           yFract="0.01321159"
                           z3="26.51262"
                           zFract="0.99539946"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.96951219"
                           y3="2.46948"
                           yFract="0.27840045"
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                           xFract="0.10130001"
                           y3="2.76899"
                           yFract="0.31216615"
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                           zFract="0.56693041"/>
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                           yFract="0.08417017"
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                           xFract="0.97824749"
                           y3="4.70443"
                           yFract="0.53036083"
                           z3="0.15873"
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                     <atom elementType="Cu"
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                           xFract="0.35211325"
                           y3="5.0350"
                           yFract="0.56762812"
                           z3="14.71821"
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                           xFract="0.34881171"
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                           yFract="0.82233137"
                           z3="14.91757"
                           zFract="0.56007068"/>
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                           xFract="0.24689133"
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                           yFract="0.77487157"
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                           zFract="0.46894525"/>
                     <atom elementType="Cu"
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                           xFract="0.25514977"
                           y3="4.45874"
                           yFract="0.5026626"
                           z3="12.71788"
                           zFract="0.47748472"/>
                     <atom elementType="Cu"
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                           xFract="0.00263171"
                           y3="6.65841"
                           yFract="0.75064563"
                           z3="12.68839"
                           zFract="0.47637753"/>
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                           xFract="0.01694713"
                           y3="4.42842"
                           yFract="0.49924443"
                           z3="12.81021"
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                           xFract="0.40567399"
                           y3="8.19356"
                           yFract="0.92371302"
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                           xFract="0.41242229"
                           y3="6.0758"
                           yFract="0.68496424"
                           z3="10.30673"
                           zFract="0.38695962"/>
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                           xFract="0.15183175"
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                           yFract="0.94286131"
                           z3="10.42477"
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                           xFract="0.14913073"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           xFract="0.42245325"
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                           xFract="0.17669908"
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                           xFract="0.07832043"
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                           xFract="0.98238009"
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                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
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                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;;;s4;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s8s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s22s23s24;s21s23s24s25;s20s22s25;;;s1;s2s3s6;s2s5s6s31;;s3;s34;;s3s4s8s10s34;s36s37;s4s6s10s37s38;;s8s36s40;s36s40s41;s8s10s38;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48;s48s52s53;s20s22s48s49s50s53;s25s27s55;s54s55s56;s20s27s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s34s35s36s38;s3s31s34s37s39s63;s26;s7;s66;s7;s7s68;s3s4s9s37s68s69;s40;;s7s68;s8s41s73;s9s68s69s70s73s74;s9s14s15s75;s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s86s88;s85s87s88s89;s85s86s89s90;s1s30;s65s88s90;s28s61s92;s3s34s66s67s68s70;s3s66s69s95;s61s92;s67;s98;s71;s68s72s98s100;s36s40s41s71s100s101;s8s34s36s37s68s70s74s95s101s102;;s72s100s104;s40s71s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s72s79s105s107s108s109;s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s113s114s117s118;s53s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s97s124;s97s125;s35s71s98s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.10515"
                           xFract="0.97450605"
                           y3="0.21442"
                           yFract="0.02417295"
                           z3="26.58923"
                           zFract="0.99827573"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.8362"
                           xFract="0.34005058"
                           y3="0.61183"
                           yFract="0.06897555"
                           z3="14.91071"
                           zFract="0.55981313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.24687"
                           xFract="0.35729994"
                           y3="2.74917"
                           yFract="0.30993172"
                           z3="14.74348"
                           zFract="0.55353458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.9236"
                           xFract="0.25017714"
                           y3="2.35761"
                           yFract="0.26578863"
                           z3="12.75448"
                           zFract="0.47885884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.76185"
                           xFract="0.26201897"
                           y3="0.13532"
                           yFract="0.0152555"
                           z3="12.72485"
                           zFract="0.4777464"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4431"
                           xFract="0.01223149"
                           y3="2.28253"
                           yFract="0.25732437"
                           z3="12.84254"
                           zFract="0.482165"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.29702"
                           xFract="0.99784017"
                           y3="0.13279"
                           yFract="0.01497028"
                           z3="12.71618"
                           zFract="0.47742089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36715"
                           xFract="0.39593596"
                           y3="4.00413"
                           yFract="0.45141148"
                           z3="10.46766"
                           zFract="0.39300164"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10733"
                           xFract="0.40893322"
                           y3="1.59148"
                           yFract="0.17941784"
                           z3="10.52724"
                           zFract="0.39523853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.73697"
                           xFract="0.15422529"
                           y3="3.73659"
                           yFract="0.42124996"
                           z3="10.59129"
                           zFract="0.39764325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61783"
                           xFract="0.16582828"
                           y3="1.59234"
                           yFract="0.17951479"
                           z3="10.76206"
                           zFract="0.4040547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4986"
                           xFract="0.43277362"
                           y3="3.57829"
                           yFract="0.40340378"
                           z3="4.01882"
                           zFract="0.15088404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09703"
                           xFract="0.41953665"
                           y3="1.38553"
                           yFract="0.15619976"
                           z3="4.17608"
                           zFract="0.15678827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92284"
                           xFract="0.18323612"
                           y3="3.54386"
                           yFract="0.39952226"
                           z3="4.25987"
                           zFract="0.15993411"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53092"
                           xFract="0.16951518"
                           y3="1.3764"
                           yFract="0.15517048"
                           z3="4.16417"
                           zFract="0.15634111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.1894"
                           xFract="0.07790153"
                           y3="0.67809"
                           yFract="0.07644547"
                           z3="2.00071"
                           zFract="0.07511538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.5590"
                           xFract="0.08325013"
                           y3="2.95542"
                           yFract="0.33318361"
                           z3="2.00859"
                           zFract="0.07541123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68824"
                           xFract="0.3203581"
                           y3="0.70491"
                           yFract="0.07946906"
                           z3="2.12434"
                           zFract="0.07975699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.21024"
                           xFract="0.33489329"
                           y3="3.08323"
                           yFract="0.34759246"
                           z3="2.04425"
                           zFract="0.07675007"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.72451"
                           xFract="0.2124226"
                           y3="2.68256"
                           yFract="0.30242234"
                           z3="26.54873"
                           zFract="0.99675519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.29987"
                           xFract="0.21826523"
                           y3="0.11136"
                           yFract="0.01255433"
                           z3="26.5060"
                           zFract="0.99515092"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.35323"
                           xFract="0.96941533"
                           y3="2.46647"
                           yFract="0.27806112"
                           z3="26.43347"
                           zFract="0.99242782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64743"
                           xFract="0.10242352"
                           y3="2.76844"
                           yFract="0.31210415"
                           z3="15.11254"
                           zFract="0.5673907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46034"
                           xFract="0.10048388"
                           y3="0.74675"
                           yFract="0.08418596"
                           z3="14.7799"
                           zFract="0.55490195"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.73268"
                           xFract="0.97851696"
                           y3="4.69428"
                           yFract="0.52921655"
                           z3="0.15919"
                           zFract="0.00597669"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.50773"
                           xFract="0.35167854"
                           y3="5.03277"
                           yFract="0.56737672"
                           z3="14.73089"
                           zFract="0.5530619"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.78022"
                           xFract="0.34822076"
                           y3="7.29813"
                           yFract="0.82276541"
                           z3="14.92231"
                           zFract="0.56024864"/>
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                           xFract="0.24840824"
                           y3="6.85886"
                           yFract="0.77324366"
                           z3="12.48602"
                           zFract="0.46877968"/>
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                           xFract="0.25571184"
                           y3="4.45128"
                           yFract="0.50182159"
                           z3="12.71615"
                           zFract="0.47741977"/>
                     <atom elementType="Cu"
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                           x3="3.87954"
                           xFract="0.00393171"
                           y3="6.64981"
                           yFract="0.7496761"
                           z3="12.68454"
                           zFract="0.47623299"/>
                     <atom elementType="Cu"
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                           x3="2.72574"
                           xFract="0.01685017"
                           y3="4.42219"
                           yFract="0.49854208"
                           z3="12.80314"
                           zFract="0.48068575"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.40540645"
                           y3="8.18419"
                           yFract="0.92265668"
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                           xFract="0.41224042"
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                           yFract="0.6840646"
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                           xFract="0.15240567"
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                           yFract="0.94166856"
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                     <atom elementType="Cu"
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                           xFract="0.14968752"
                           y3="6.02492"
                           yFract="0.67922821"
                           z3="10.39382"
                           zFract="0.39022936"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.42094436"
                           y3="8.1874"
                           yFract="0.92301856"
                           z3="4.19412"
                           zFract="0.15746557"/>
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                           xFract="0.4277949"
                           y3="5.7541"
                           yFract="0.64869692"
                           z3="4.21667"
                           zFract="0.15831219"/>
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                           xFract="0.17233415"
                           y3="8.12488"
                           yFract="0.91597028"
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                           zFract="0.15851493"/>
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                           xFract="0.17642329"
                           y3="5.75562"
                           yFract="0.64886827"
                           z3="4.11013"
                           zFract="0.15431222"/>
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                           x3="3.7703"
                           xFract="0.07318238"
                           y3="5.23206"
                           yFract="0.58984397"
                           z3="2.11977"
                           zFract="0.07958542"/>
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                           xFract="0.07744293"
                           y3="7.42328"
                           yFract="0.83687437"
                           z3="2.14777"
                           zFract="0.08063666"/>
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                           xFract="0.31810995"
                           y3="5.26697"
                           yFract="0.5937796"
                           z3="1.96077"
                           zFract="0.07361586"/>
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                           xFract="0.34139822"
                           y3="7.32437"
                           yFract="0.82572361"
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                           zFract="0.07763273"/>
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                           xFract="0.23309455"
                           y3="6.90495"
                           yFract="0.77843968"
                           z3="0.00979"
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                           yFract="0.5314803"
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                           xFract="0.98096535"
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                           yFract="0.79296577"
                           z3="0.09981"
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                           yFract="0.81438232"
                           z3="14.6113"
                           zFract="0.54857197"/>
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                           xFract="0.10900988"
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                           z3="8.36295"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.92357817"
                           y3="3.73907"
                           yFract="0.42152955"
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                           zFract="0.15389322"/>
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                           xFract="0.92879771"
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                           yFract="0.15310402"
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                           yFract="0.26910082"
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                           z3="0.1086"
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                           xFract="0.46896573"
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                           yFract="0.30135585"
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                           xFract="0.86174781"
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                           yFract="0.50393427"
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                           y3="4.43512"
                           yFract="0.49999977"
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                           yFract="0.67115064"
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               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.0946"
                           xFract="0.9736395"
                           y3="0.21152"
                           yFract="0.02384602"
                           z3="26.57915"
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                           x3="3.84219"
                           xFract="0.34022109"
                           y3="0.61918"
                           yFract="0.06980417"
                           z3="14.9111"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="5.24312"
                           xFract="0.35702288"
                           y3="2.74759"
                           yFract="0.30975359"
                           z3="14.74644"
                           zFract="0.55364571"/>
                     <atom elementType="Cu"
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                           x3="3.91805"
                           xFract="0.24858964"
                           y3="2.37616"
                           yFract="0.26787989"
                           z3="12.76119"
                           zFract="0.47911076"/>
                     <atom elementType="Cu"
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                           x3="2.76265"
                           xFract="0.26225153"
                           y3="0.13258"
                           yFract="0.0149466"
                           z3="12.73139"
                           zFract="0.47799194"/>
                     <atom elementType="Cu"
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                           x3="1.44497"
                           xFract="0.01247888"
                           y3="2.28138"
                           yFract="0.25719473"
                           z3="12.84347"
                           zFract="0.48219991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="10.30018"
                           xFract="0.9984621"
                           y3="0.12723"
                           yFract="0.01434346"
                           z3="12.71688"
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                     <atom elementType="Cu"
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                           x3="6.36634"
                           xFract="0.39651864"
                           y3="3.99239"
                           yFract="0.45008795"
                           z3="10.46274"
                           zFract="0.39281692"/>
                     <atom elementType="Cu"
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                           x3="5.10615"
                           xFract="0.40900347"
                           y3="1.58819"
                           yFract="0.17904693"
                           z3="10.52374"
                           zFract="0.39510713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.74005"
                           xFract="0.15476838"
                           y3="3.73229"
                           yFract="0.4207652"
                           z3="10.5866"
                           zFract="0.39746717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.61335"
                           xFract="0.1650972"
                           y3="1.59755"
                           yFract="0.18010215"
                           z3="10.76403"
                           zFract="0.40412866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.43264787"
                           y3="3.57988"
                           yFract="0.40358303"
                           z3="4.02511"
                           zFract="0.1511202"/>
                     <atom elementType="Cu"
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                           x3="5.09364"
                           xFract="0.41852418"
                           y3="1.39762"
                           yFract="0.15756274"
                           z3="4.16973"
                           zFract="0.15654986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.93516"
                           xFract="0.18450547"
                           y3="3.54268"
                           yFract="0.39938923"
                           z3="4.25796"
                           zFract="0.1598624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53977"
                           xFract="0.16989728"
                           y3="1.38495"
                           yFract="0.15613437"
                           z3="4.16593"
                           zFract="0.15640719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.18448"
                           xFract="0.0773417"
                           y3="0.6795"
                           yFract="0.07660443"
                           z3="2.00507"
                           zFract="0.07527908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.55232"
                           xFract="0.08253482"
                           y3="2.95654"
                           yFract="0.33330988"
                           z3="1.99908"
                           zFract="0.07505419"/>
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                           id="a26"
                           x3="3.67265"
                           xFract="0.3186032"
                           y3="0.70904"
                           yFract="0.07993467"
                           z3="2.1220"
                           zFract="0.07966914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.20888"
                           xFract="0.3349003"
                           y3="3.08075"
                           yFract="0.34731288"
                           z3="2.04548"
                           zFract="0.07679625"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.73637"
                           xFract="0.21298978"
                           y3="2.69304"
                           yFract="0.30360382"
                           z3="26.54282"
                           zFract="0.9965333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.29601"
                           xFract="0.21813864"
                           y3="0.10692"
                           yFract="0.01205378"
                           z3="26.49957"
                           zFract="0.9949095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.35117"
                           xFract="0.96940698"
                           y3="2.46305"
                           yFract="0.27767556"
                           z3="26.42941"
                           zFract="0.99227539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65888"
                           xFract="0.10352112"
                           y3="2.7688"
                           yFract="0.31214473"
                           z3="15.12422"
                           zFract="0.56782922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46312"
                           xFract="0.10081336"
                           y3="0.74572"
                           yFract="0.08406984"
                           z3="14.77892"
                           zFract="0.55486515"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.72993"
                           xFract="0.97881497"
                           y3="4.68423"
                           yFract="0.52808355"
                           z3="0.15836"
                           zFract="0.00594553"/>
                     <atom elementType="Cu"
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                           xFract="0.35123361"
                           y3="5.0306"
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                           z3="14.74374"
                           zFract="0.55354434"/>
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                           xFract="0.34762516"
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                           yFract="0.8231814"
                           z3="14.92623"
                           zFract="0.56039581"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.03916"
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                           z3="0.10349"
                           zFract="0.00388547"/>
                     <atom elementType="Cu"
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                           xFract="0.11144566"
                           y3="7.21931"
                           yFract="0.81387952"
                           z3="14.61454"
                           zFract="0.54869361"/>
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                           xFract="0.1079244"
                           y3="4.9322"
                           yFract="0.55603881"
                           z3="14.86314"
                           zFract="0.55802714"/>
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                           y3="0.39131"
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                           z3="0.04094"
                           zFract="0.00153707"/>
                     <atom elementType="Cu"
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                           x3="9.03486"
                           xFract="0.85594468"
                           y3="0.46396"
                           yFract="0.05230521"
                           z3="14.86876"
                           zFract="0.55823814"/>
                     <atom elementType="Cu"
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                           x3="10.30417"
                           xFract="0.84596183"
                           y3="2.83957"
                           yFract="0.32012309"
                           z3="14.91726"
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                           zFract="0.47823748"/>
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                           xFract="0.01260553"
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                           yFract="0.2571113"
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                     <atom elementType="Cu"
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                           xFract="0.99914457"
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                           yFract="0.01368733"
                           z3="12.71727"
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                     <atom elementType="Cu"
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                           xFract="0.39714438"
                           y3="3.97928"
                           yFract="0.44860998"
                           z3="10.45824"
                           zFract="0.39264797"/>
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                           xFract="0.40906264"
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                           yFract="0.17865912"
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                           zFract="0.3949776"/>
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                           xFract="0.15542275"
                           y3="3.72851"
                           yFract="0.42033905"
                           z3="10.58151"
                           zFract="0.39727606"/>
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                           xFract="0.16432168"
                           y3="1.60244"
                           yFract="0.18065343"
                           z3="10.76483"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333332"
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                           yFract="0.08333367"
                           z3="8.36295"
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                           xFract="0.33333343"
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                           yFract="0.33333355"
                           z3="8.36295"
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                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.43248688"
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                           yFract="0.40380738"
                           z3="4.03218"
                           zFract="0.15138563"/>
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                           xFract="0.41749684"
                           y3="1.41058"
                           yFract="0.15902381"
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                           zFract="0.15631784"/>
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                           xFract="0.18567452"
                           y3="3.54224"
                           yFract="0.39933963"
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                           zFract="0.1597569"/>
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                           xFract="0.17020431"
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                           yFract="0.15721326"
                           z3="4.16778"
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                           xFract="0.07682685"
                           y3="0.68103"
                           yFract="0.07677692"
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                           xFract="0.0818293"
                           y3="2.95759"
                           yFract="0.33342825"
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                           xFract="0.31685831"
                           y3="0.71372"
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                           xFract="0.33478783"
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                           yFract="0.34702427"
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                           zFract="0.07683191"/>
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                           xFract="0.21363533"
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                           yFract="0.30459928"
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                           zFract="0.99630916"/>
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                           xFract="0.21803047"
                           y3="0.10392"
                           yFract="0.01171557"
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                           xFract="0.96948927"
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                           xFract="0.10108532"
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                           yFract="0.82357598"
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                           zFract="0.5605122"/>
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="10.07379"
                           xFract="0.97180449"
                           y3="0.20803"
                           yFract="0.02345257"
                           z3="26.55947"
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                           y3="2.40879"
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                           z3="12.77416"
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                           y3="0.11536"
                           yFract="0.01300528"
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                           y3="3.9649"
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                           y3="1.60688"
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                           y3="1.42425"
                           yFract="0.16056492"
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                           yFract="0.39938585"
                           z3="4.25149"
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                           x3="2.55675"
                           xFract="0.17041982"
                           y3="1.40509"
                           yFract="0.15840488"
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                           xFract="0.31514059"
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                           x3="5.20246"
                           xFract="0.33456436"
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                           zFract="0.07685669"/>
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                           xFract="0.21435597"
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                           yFract="0.30539182"
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                           xFract="0.21793624"
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                           yFract="0.01154083"
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                           zFract="0.99445634"/>
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                           zFract="0.99196865"/>
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                           xFract="0.10559639"
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                           yFract="0.3125224"
                           z3="15.14564"
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                           y3="0.74042"
                           yFract="0.08347234"
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                           xFract="0.97943364"
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                           yFract="0.52591675"
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                           y3="5.02633"
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                           z3="14.76943"
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                           xFract="0.34646008"
                           y3="7.30865"
                           yFract="0.82395139"
                           z3="14.93159"
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                           xFract="0.25276703"
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                           y3="4.4338"
                           yFract="0.49985096"
                           z3="12.7077"
                           zFract="0.47710252"/>
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                           yFract="0.74684078"
                           z3="12.66917"
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                           xFract="0.01558163"
                           y3="4.40917"
                           yFract="0.49707426"
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                           xFract="0.40479731"
                           y3="8.16039"
                           yFract="0.91997355"
                           z3="10.57971"
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                           yFract="0.68114698"
                           z3="10.29874"
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                           xFract="0.1543599"
                           y3="8.31681"
                           yFract="0.93760779"
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                           xFract="0.15143532"
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                           yFract="0.68009289"
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                           xFract="0.08333344"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           yFract="0.49999977"
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                           xFract="0.00000022"
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                           yFract="0.92761145"
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                           xFract="0.07363192"
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                     <bond atomRefs2="a105 a111" order="S"/>
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                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
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                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
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                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;;;s4;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s8s9s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;s23;s23s24;s21s23s24s25;s20s21s22s25;;;s1;s2s3s6;s2s5s6s31;;s3;s34;;s3s4s8s10s34;s36s37;s4s6s10s37s38;;s8s36s40;s36s40s41;s8s10s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48;s48s52s53;s20s22s48s49s50s53;s25s27s55;s54s55s56;s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s34s35s36s38;s3s31s34s37s39s63;s26;s7;;s7s67;s7s66s68;s3s4s9s37s68s69;s40;;s7s68;s8s41s68s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58s88;s85s87s88s89;s85s89s90;s1s30;s65s88s90;s28s61s92;s3s34s66s67s68s70;s3s66s69s95;s61s92;s67;s98;s71;s68s72s98s100;s36s40s41s71s100s101;s8s34s36s37s68s70s74s101s102;;s72s100;s40s71s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s72s79s105s107s108s109;s105s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s84s86s112s113s114s117s118;s53s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s97s124;s97s125;s35s71s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.06375"
                           xFract="0.97085751"
                           y3="0.20744"
                           yFract="0.02338605"
                           z3="26.5500"
                           zFract="0.99680287"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.86759"
                           xFract="0.34152512"
                           y3="0.64004"
                           yFract="0.07215585"
                           z3="14.91034"
                           zFract="0.55979923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.23215"
                           xFract="0.35614689"
                           y3="2.74413"
                           yFract="0.30936353"
                           z3="14.75826"
                           zFract="0.55408949"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.90298"
                           xFract="0.24451073"
                           y3="2.42242"
                           yFract="0.27309508"
                           z3="12.78032"
                           zFract="0.47982899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.7615"
                           xFract="0.26279369"
                           y3="0.12097"
                           yFract="0.01363773"
                           z3="12.75068"
                           zFract="0.47871617"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44449"
                           xFract="0.01249853"
                           y3="2.2802"
                           yFract="0.2570617"
                           z3="12.84445"
                           zFract="0.48223671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0700"
                           xFract="0.00068451"
                           y3="0.1091"
                           yFract="0.01229955"
                           z3="12.71706"
                           zFract="0.47745393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36167"
                           xFract="0.39848822"
                           y3="3.94936"
                           yFract="0.4452369"
                           z3="10.45055"
                           zFract="0.39235925"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.10142"
                           xFract="0.40915101"
                           y3="1.57738"
                           yFract="0.17782825"
                           z3="10.5137"
                           zFract="0.39473018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.75772"
                           xFract="0.15704201"
                           y3="3.72256"
                           yFract="0.41966827"
                           z3="10.57017"
                           zFract="0.39685031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59635"
                           xFract="0.16269282"
                           y3="1.61076"
                           yFract="0.18159139"
                           z3="10.76309"
                           zFract="0.40409337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.4965"
                           xFract="0.43206748"
                           y3="3.58718"
                           yFract="0.40440601"
                           z3="4.04814"
                           zFract="0.15198484"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08573"
                           xFract="0.41544983"
                           y3="1.43846"
                           yFract="0.1621669"
                           z3="4.15201"
                           zFract="0.15588458"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96802"
                           xFract="0.18763983"
                           y3="3.54399"
                           yFract="0.39953692"
                           z3="4.24701"
                           zFract="0.15945129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56456"
                           xFract="0.17053297"
                           y3="1.41661"
                           yFract="0.15970361"
                           z3="4.17173"
                           zFract="0.15662495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.1730"
                           xFract="0.07594467"
                           y3="0.6844"
                           yFract="0.07715684"
                           z3="2.01638"
                           zFract="0.0757037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.53275"
                           xFract="0.08045673"
                           y3="2.95951"
                           yFract="0.33364471"
                           z3="1.97441"
                           zFract="0.07412797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62907"
                           xFract="0.31346396"
                           y3="0.72473"
                           yFract="0.0817035"
                           z3="2.11193"
                           zFract="0.07929107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1976"
                           xFract="0.33423473"
                           y3="3.07302"
                           yFract="0.34644142"
                           z3="2.04744"
                           zFract="0.07686983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.77062"
                           xFract="0.21515391"
                           y3="2.71397"
                           yFract="0.30596339"
                           z3="26.52489"
                           zFract="0.99586013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.29034"
                           xFract="0.21784943"
                           y3="0.10223"
                           yFract="0.01152505"
                           z3="26.48194"
                           zFract="0.9942476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.34907"
                           xFract="0.96992121"
                           y3="2.45029"
                           yFract="0.27623704"
                           z3="26.41716"
                           zFract="0.99181547"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69357"
                           xFract="0.10655739"
                           y3="2.77502"
                           yFract="0.31284596"
                           z3="15.15531"
                           zFract="0.56899648"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46424"
                           xFract="0.10145144"
                           y3="0.73634"
                           yFract="0.08301237"
                           z3="14.77724"
                           zFract="0.55480208"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.7230"
                           xFract="0.97972289"
                           y3="4.65612"
                           yFract="0.52491453"
                           z3="0.14827"
                           zFract="0.0055667"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.48465"
                           xFract="0.34990769"
                           y3="5.02421"
                           yFract="0.56641169"
                           z3="14.78205"
                           zFract="0.55498267"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.76438"
                           xFract="0.34590427"
                           y3="7.31179"
                           yFract="0.82430539"
                           z3="14.93299"
                           zFract="0.56064961"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.25411"
                           y3="6.79635"
                           yFract="0.7661965"
                           z3="12.46747"
                           zFract="0.46808323"/>
                     <atom elementType="Cu"
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                           x3="5.19448"
                           xFract="0.25744631"
                           y3="4.42988"
                           yFract="0.49940903"
                           z3="12.70401"
                           zFract="0.47696398"/>
                     <atom elementType="Cu"
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                           x3="3.91289"
                           xFract="0.00905749"
                           y3="6.61664"
                           yFract="0.74593663"
                           z3="12.66287"
                           zFract="0.4754194"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.6963"
                           xFract="0.01482138"
                           y3="4.40719"
                           yFract="0.49685104"
                           z3="12.77318"
                           zFract="0.47956092"/>
                     <atom elementType="Cu"
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                           x3="8.85243"
                           xFract="0.40465225"
                           y3="8.15413"
                           yFract="0.91926782"
                           z3="10.57583"
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                     <atom elementType="Cu"
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                           xFract="0.41114137"
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                           yFract="0.6801177"
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                     <atom elementType="Cu"
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                           xFract="0.15506704"
                           y3="8.30378"
                           yFract="0.93613883"
                           z3="10.3944"
                           zFract="0.39025114"/>
                     <atom elementType="Cu"
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                           x3="5.04185"
                           xFract="0.15205333"
                           y3="6.03524"
                           yFract="0.68039165"
                           z3="10.35009"
                           zFract="0.38858755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.41521446"
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                           yFract="0.92878053"
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                           zFract="0.15804037"/>
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                           yFract="0.65431345"
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                           xFract="0.17226781"
                           y3="8.14168"
                           yFract="0.91786425"
                           z3="4.24702"
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                           y3="5.77041"
                           yFract="0.65053565"
                           z3="4.1171"
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                           xFract="0.07384831"
                           y3="5.23483"
                           yFract="0.59015625"
                           z3="2.10436"
                           zFract="0.07900686"/>
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                           xFract="0.0739305"
                           y3="7.46505"
                           yFract="0.84158338"
                           z3="2.15984"
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                           xFract="0.31409"
                           y3="5.3210"
                           yFract="0.59987075"
                           z3="1.97609"
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                           y3="7.39474"
                           yFract="0.83365688"
                           z3="2.04216"
                           zFract="0.0766716"/>
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                           y3="6.89377"
                           yFract="0.77717929"
                           z3="0.02269"
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                           y3="4.70823"
                           yFract="0.53078922"
                           z3="26.51532"
                           zFract="0.99550083"/>
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                           yFract="0.79443924"
                           z3="0.1132"
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                           yFract="0.81253795"
                           z3="14.6261"
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                           z3="14.88063"
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                           z3="0.02624"
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                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           y3="3.78577"
                           yFract="0.42679434"
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                           zFract="0.15316148"/>
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                           yFract="0.15554927"
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                           yFract="0.06483813"
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                           yFract="0.49999977"
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               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.0541"
                           xFract="0.96990803"
                           y3="0.20757"
                           yFract="0.02340071"
                           z3="26.54082"
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                     <atom elementType="Cu"
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                           x3="3.87828"
                           xFract="0.34221538"
                           y3="0.64631"
                           yFract="0.07286271"
                           z3="14.90941"
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                     <atom elementType="Cu"
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                           x3="5.22884"
                           xFract="0.35585641"
                           y3="2.74355"
                           yFract="0.30929814"
                           z3="14.76308"
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                     <atom elementType="Cu"
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                           x3="3.8986"
                           xFract="0.24342979"
                           y3="2.43401"
                           yFract="0.27440169"
                           z3="12.7862"
                           zFract="0.48004975"/>
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                           x3="2.76006"
                           xFract="0.26292817"
                           y3="0.11609"
                           yFract="0.01308758"
                           z3="12.75674"
                           zFract="0.47894369"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44229"
                           xFract="0.01227134"
                           y3="2.28042"
                           yFract="0.2570865"
                           z3="12.84431"
                           zFract="0.48223145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07503"
                           xFract="0.00153805"
                           y3="0.10267"
                           yFract="0.01157465"
                           z3="12.71643"
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                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3593"
                           xFract="0.39919198"
                           y3="3.93277"
                           yFract="0.4433666"
                           z3="10.44738"
                           zFract="0.39224024"/>
                     <atom elementType="Cu"
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                           x3="5.09943"
                           xFract="0.40917881"
                           y3="1.57344"
                           yFract="0.17738407"
                           z3="10.51061"
                           zFract="0.39461417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.76618"
                           xFract="0.1579903"
                           y3="3.72039"
                           yFract="0.41942363"
                           z3="10.5640"
                           zFract="0.39661866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.58972"
                           xFract="0.16186289"
                           y3="1.6140"
                           yFract="0.18195666"
                           z3="10.76066"
                           zFract="0.40400214"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="6.49587"
                           xFract="0.43181319"
                           y3="3.5906"
                           yFract="0.40479156"
                           z3="4.05679"
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                     <atom elementType="Cu"
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                           x3="5.08392"
                           xFract="0.41445183"
                           y3="1.45303"
                           yFract="0.16380947"
                           z3="4.1468"
                           zFract="0.15568897"/>
                     <atom elementType="Cu"
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                           x3="3.97718"
                           xFract="0.18840168"
                           y3="3.54634"
                           yFract="0.39980185"
                           z3="4.24178"
                           zFract="0.15925493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57173"
                           xFract="0.17053234"
                           y3="1.42904"
                           yFract="0.16110492"
                           z3="4.17382"
                           zFract="0.15670342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.17031"
                           xFract="0.07557776"
                           y3="0.68625"
                           yFract="0.0773654"
                           z3="2.01927"
                           zFract="0.07581221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.52649"
                           xFract="0.07979538"
                           y3="2.9604"
                           yFract="0.33374504"
                           z3="1.96756"
                           zFract="0.07387079"/>
                     <atom elementType="Cu"
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                           x3="3.61614"
                           xFract="0.3118425"
                           y3="0.7311"
                           yFract="0.08242163"
                           z3="2.10748"
                           zFract="0.079124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.1918"
                           xFract="0.33380938"
                           y3="3.07052"
                           yFract="0.34615958"
                           z3="2.04747"
                           zFract="0.07687096"/>
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                           id="a28"
                           x3="3.78127"
                           xFract="0.21602347"
                           y3="2.71699"
                           yFract="0.30630386"
                           z3="26.51895"
                           zFract="0.99563711"/>
                     <atom elementType="Cu"
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                           x3="2.2902"
                           xFract="0.21776643"
                           y3="0.10346"
                           yFract="0.01166372"
                           z3="26.47673"
                           zFract="0.99405199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.34969"
                           xFract="0.97026415"
                           y3="2.44528"
                           yFract="0.27567223"
                           z3="26.41312"
                           zFract="0.99166379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70483"
                           xFract="0.10745381"
                           y3="2.77862"
                           yFract="0.31325181"
                           z3="15.16425"
                           zFract="0.56933212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.4624"
                           xFract="0.10154856"
                           y3="0.73143"
                           yFract="0.08245884"
                           z3="14.77717"
                           zFract="0.55479945"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.72089"
                           xFract="0.97998305"
                           y3="4.64785"
                           yFract="0.5239822"
                           z3="0.14251"
                           zFract="0.00535045"/>
                     <atom elementType="Cu"
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                           xFract="0.3494898"
                           y3="5.02208"
                           yFract="0.56617157"
                           z3="14.79439"
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                           y3="7.31474"
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                           z3="14.93354"
                           zFract="0.56067026"/>
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                     <atom elementType="Cu"
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                           z3="2.03874"
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                           z3="26.51812"
                           zFract="0.99560595"/>
                     <atom elementType="Cu"
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                           xFract="0.97441843"
                           y3="7.04649"
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                           z3="14.63037"
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                     <atom elementType="Cu"
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                           xFract="0.1034916"
                           y3="4.95053"
                           yFract="0.55810527"
                           z3="14.88594"
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                     <atom elementType="Cu"
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                           y3="0.39002"
                           yFract="0.04396948"
                           z3="0.02126"
                           zFract="0.00079819"/>
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                           x3="9.04842"
                           xFract="0.85804026"
                           y3="0.45027"
                           yFract="0.05076185"
                           z3="14.86414"
                           zFract="0.55806468"/>
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                           id="a67"
                           x3="10.32725"
                           xFract="0.84684432"
                           y3="2.86389"
                           yFract="0.32286485"
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                           yFract="0.01248895"
                           z3="12.76251"
                           zFract="0.47916032"/>
                     <atom elementType="Cu"
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                           x3="1.43911"
                           xFract="0.01193719"
                           y3="2.28084"
                           yFract="0.25713385"
                           z3="12.84398"
                           zFract="0.48221906"/>
                     <atom elementType="Cu"
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                           x3="0.08052"
                           xFract="0.00244552"
                           y3="0.09608"
                           yFract="0.01083172"
                           z3="12.71542"
                           zFract="0.47739236"/>
                     <atom elementType="Cu"
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                           x3="6.35653"
                           xFract="0.39990799"
                           y3="3.91527"
                           yFract="0.44139371"
                           z3="10.44464"
                           zFract="0.39213737"/>
                     <atom elementType="Cu"
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                           x3="5.09722"
                           xFract="0.40919584"
                           y3="1.56931"
                           yFract="0.17691847"
                           z3="10.5077"
                           zFract="0.39450491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.77575"
                           xFract="0.15901822"
                           y3="3.71873"
                           yFract="0.41923649"
                           z3="10.55757"
                           zFract="0.39637725"/>
                     <atom elementType="Cu"
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                           xFract="0.16103951"
                           y3="1.6165"
                           yFract="0.1822385"
                           z3="10.75728"
                           zFract="0.40387524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43153083"
                           y3="3.59457"
                           yFract="0.40523913"
                           z3="4.06572"
                           zFract="0.15264487"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.41348638"
                           y3="1.46775"
                           yFract="0.16546895"
                           z3="4.14204"
                           zFract="0.15551026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98525"
                           xFract="0.18899567"
                           y3="3.54978"
                           yFract="0.40018966"
                           z3="4.23585"
                           zFract="0.15903229"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.17040919"
                           y3="1.44231"
                           yFract="0.16260094"
                           z3="4.17597"
                           zFract="0.15678414"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.07525583"
                           y3="0.68822"
                           yFract="0.07758749"
                           z3="2.0216"
                           zFract="0.07589969"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.07915371"
                           y3="2.96127"
                           yFract="0.33384312"
                           z3="1.9614"
                           zFract="0.07363952"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.31029184"
                           y3="0.73805"
                           yFract="0.08320515"
                           z3="2.10249"
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                           xFract="0.33329931"
                           y3="3.06812"
                           yFract="0.34588901"
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                           zFract="0.07686007"/>
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                           id="a28"
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                           xFract="0.21696386"
                           y3="2.71787"
                           yFract="0.30640307"
                           z3="26.51307"
                           zFract="0.99541635"/>
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                           xFract="0.21768352"
                           y3="0.10597"
                           yFract="0.01194668"
                           z3="26.47191"
                           zFract="0.99387103"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.97068566"
                           y3="2.43995"
                           yFract="0.27507135"
                           z3="26.40915"
                           zFract="0.99151474"/>
                     <atom elementType="Cu"
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                           xFract="0.10828095"
                           y3="2.78286"
                           yFract="0.31372981"
                           z3="15.17244"
                           zFract="0.56963961"/>
                     <atom elementType="Cu"
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                           xFract="0.10159142"
                           y3="0.72582"
                           yFract="0.08182638"
                           z3="14.77738"
                           zFract="0.55480734"/>
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                           xFract="0.98019928"
                           y3="4.64029"
                           yFract="0.52312991"
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                           zFract="0.00509364"/>
                     <atom elementType="Cu"
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                           xFract="0.34909158"
                           y3="5.01993"
                           yFract="0.56592918"
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                           xFract="0.34488002"
                           y3="7.31749"
                           yFract="0.82494798"
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                           zFract="0.56065938"/>
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                           xFract="0.2565661"
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                           yFract="0.76253595"
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                           xFract="0.25797748"
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                           yFract="0.49888368"
                           z3="12.69569"
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                           xFract="0.01147934"
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                           yFract="0.74422303"
                           z3="12.64878"
                           zFract="0.4748904"/>
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                           zFract="0.47898649"/>
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                           xFract="0.40444606"
                           y3="8.14433"
                           yFract="0.918163"
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                           zFract="0.39670314"/>
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                           z3="10.30598"
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                           xFract="0.15651605"
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                           xFract="0.15335867"
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                           zFract="0.38803227"/>
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                           xFract="0.08333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           xFract="0.31273983"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="10.03635"
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                           y3="0.20973"
                           yFract="0.02364422"
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                           y3="2.74354"
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                           yFract="0.01184635"
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                           yFract="0.010073"
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                           z3="10.75302"
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                           yFract="0.40070825"
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                           xFract="0.33271203"
                           y3="3.06586"
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                           xFract="0.21796953"
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                           z3="26.50728"
                           zFract="0.99519897"/>
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                           zFract="0.99370508"/>
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                           xFract="0.9711807"
                           y3="2.43432"
                           yFract="0.27443664"
                           z3="26.40529"
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                           xFract="0.10903234"
                           y3="2.78763"
                           yFract="0.31426756"
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                           yFract="0.08112855"
                           z3="14.77788"
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                           xFract="0.98036179"
                           y3="4.63351"
                           yFract="0.52236556"
                           z3="0.12783"
                           zFract="0.0047993"/>
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                           xFract="0.34871695"
                           y3="5.01776"
                           yFract="0.56568454"
                           z3="14.81788"
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                           xFract="0.3444237"
                           y3="7.32006"
                           yFract="0.82523772"
                           z3="14.93211"
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                           xFract="0.25766098"
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                           yFract="0.76071525"
                           z3="12.45428"
                           zFract="0.46758802"/>
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                           xFract="0.25816076"
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                           yFract="0.49880025"
                           z3="12.69119"
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                           xFract="0.01263328"
                           y3="6.59434"
                           yFract="0.74342261"
                           z3="12.64109"
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                           z3="12.75026"
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                           xFract="0.40438225"
                           y3="8.14082"
                           yFract="0.9177673"
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                           zFract="0.39649251"/>
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                           xFract="0.41001707"
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                           yFract="0.67693402"
                           z3="10.31057"
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                           xFract="0.15724563"
                           y3="8.26352"
                           yFract="0.93160006"
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                           xFract="0.15405407"
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                           yFract="0.68116051"
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                           xFract="0.33333355"
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                           xFract="0.00000033"
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                           xFract="0.07137997"
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                     <bond atomRefs2="a106 a107" order="S"/>
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                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a108 a110" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;s5s6;;s8;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s23s24;s21s23s24s25;s20s21s22s25;;;s1;s2s3s4;s2s5s6s7s31;;s3;s34;;s3s4s8s10s34;s36s37;s4s6s10s37s38;;s8s36s40;s36s40s41;s8s10s36s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48;s48s52s53;s20s22s48s49s50s53;s25s27s55;s54s55s56;s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s34s35s36s38;s3s31s34s37s39s63;s26;;;s67;s66s68;s3s4s8s9s37s68s69;s40;;s68s72;s8s41s68s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s65s87;s20s27s58;s85s87s88s89;s85s89s90;s1s30;s65s88s90;s28s61s92;s3s34s66s67s68s70;s3s66s69s95;s61s92s94;s67;s98;s71;s68s72s98s100;s36s40s41s71s100s101;s8s34s36s37s68s70s74s101s102;;s72s100s104;s40s71s100s104s105;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s79s105s107s108s109;s104s105s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s84s86s112s113s114s117s118;s53s59s86s89s91s119;s52s59s118s119s120;s33s84s91s117s119s120s121;s62s116s117s118s121s122;;s30s124;s97s125;s35s71s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.02839"
                           xFract="0.9671713"
                           y3="0.21159"
                           yFract="0.02385391"
                           z3="26.51554"
                           zFract="0.99550909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.91536"
                           xFract="0.34494498"
                           y3="0.66211"
                           yFract="0.07464394"
                           z3="14.90454"
                           zFract="0.55958148"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.22104"
                           xFract="0.35505768"
                           y3="2.74421"
                           yFract="0.30937255"
                           z3="14.77952"
                           zFract="0.55488768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.88762"
                           xFract="0.24113403"
                           y3="2.45572"
                           yFract="0.2768492"
                           z3="12.80174"
                           zFract="0.48063319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.75312"
                           xFract="0.26321281"
                           y3="0.09902"
                           yFract="0.01116317"
                           z3="12.77294"
                           zFract="0.47955191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43002"
                           xFract="0.01097925"
                           y3="2.28209"
                           yFract="0.25727477"
                           z3="12.84292"
                           zFract="0.48217926"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09274"
                           xFract="0.00440294"
                           y3="0.08252"
                           yFract="0.00930301"
                           z3="12.71222"
                           zFract="0.47727222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.34991"
                           xFract="0.40135799"
                           y3="3.87808"
                           yFract="0.43720104"
                           z3="10.44041"
                           zFract="0.39197855"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.09217"
                           xFract="0.40920166"
                           y3="1.56046"
                           yFract="0.17592075"
                           z3="10.50249"
                           zFract="0.39430931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.79753"
                           xFract="0.16125007"
                           y3="3.71686"
                           yFract="0.41902567"
                           z3="10.54417"
                           zFract="0.39587416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5680"
                           xFract="0.15945652"
                           y3="1.61907"
                           yFract="0.18252823"
                           z3="10.74794"
                           zFract="0.40352457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49432"
                           xFract="0.43088736"
                           y3="3.60434"
                           yFract="0.40634056"
                           z3="4.08394"
                           zFract="0.15332893"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.0810"
                           xFract="0.41169443"
                           y3="1.49689"
                           yFract="0.16875409"
                           z3="4.13407"
                           zFract="0.15521103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.99779"
                           xFract="0.18963319"
                           y3="3.56019"
                           yFract="0.40136325"
                           z3="4.22223"
                           zFract="0.15852094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58831"
                           xFract="0.1697887"
                           y3="1.47095"
                           yFract="0.16582971"
                           z3="4.18035"
                           zFract="0.15694858"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16534"
                           xFract="0.07473233"
                           y3="0.69264"
                           yFract="0.07808579"
                           z3="2.02451"
                           zFract="0.07600894"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.50887"
                           xFract="0.07792685"
                           y3="2.96303"
                           yFract="0.33404154"
                           z3="1.95114"
                           zFract="0.07325431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58415"
                           xFract="0.30744587"
                           y3="0.75369"
                           yFract="0.08496835"
                           z3="2.09099"
                           zFract="0.07850489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16999"
                           xFract="0.3320605"
                           y3="3.06377"
                           yFract="0.34539861"
                           z3="2.04556"
                           zFract="0.07679925"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.80987"
                           xFract="0.21903503"
                           y3="2.7131"
                           yFract="0.30586531"
                           z3="26.5016"
                           zFract="0.99498572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.29394"
                           xFract="0.21751547"
                           y3="0.11439"
                           yFract="0.01289592"
                           z3="26.4635"
                           zFract="0.99355528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.3551"
                           xFract="0.97174046"
                           y3="2.42846"
                           yFract="0.27377601"
                           z3="26.40157"
                           zFract="0.99123016"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73609"
                           xFract="0.10970368"
                           y3="2.79285"
                           yFract="0.31485605"
                           z3="15.18644"
                           zFract="0.57016523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.45156"
                           xFract="0.10153022"
                           y3="0.71298"
                           yFract="0.08037885"
                           z3="14.77868"
                           zFract="0.55485614"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.71408"
                           xFract="0.98046245"
                           y3="4.62755"
                           yFract="0.52169365"
                           z3="0.11909"
                           zFract="0.00447116"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.4639"
                           xFract="0.34836883"
                           y3="5.01557"
                           yFract="0.56543765"
                           z3="14.82889"
                           zFract="0.55674125"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.75114"
                           xFract="0.34401186"
                           y3="7.32243"
                           yFract="0.8255049"
                           z3="14.93015"
                           zFract="0.56054299"/>
                     <atom elementType="Cu"
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                           xFract="0.25865866"
                           y3="6.73178"
                           yFract="0.75891711"
                           z3="12.45037"
                           zFract="0.46744122"/>
                     <atom elementType="Cu"
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                           x3="5.20019"
                           xFract="0.25829184"
                           y3="4.42477"
                           yFract="0.49883295"
                           z3="12.68653"
                           zFract="0.4763077"/>
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                           x3="3.94412"
                           xFract="0.01374067"
                           y3="6.58765"
                           yFract="0.7426684"
                           z3="12.63306"
                           zFract="0.4743002"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.65237"
                           xFract="0.01020714"
                           y3="4.41296"
                           yFract="0.49750153"
                           z3="12.74267"
                           zFract="0.47841544"/>
                     <atom elementType="Cu"
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                           xFract="0.4043429"
                           y3="8.13821"
                           yFract="0.91747306"
                           z3="10.55455"
                           zFract="0.39626387"/>
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                           xFract="0.40961477"
                           y3="5.99501"
                           yFract="0.67585626"
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                           xFract="0.157969"
                           y3="8.25015"
                           yFract="0.93009278"
                           z3="10.38417"
                           zFract="0.38986706"/>
                     <atom elementType="Cu"
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                           x3="5.07461"
                           xFract="0.15478054"
                           y3="6.0436"
                           yFract="0.68133412"
                           z3="10.32582"
                           zFract="0.38767635"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           yFract="0.93161585"
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                           yFract="0.91835466"
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                           xFract="0.17362553"
                           y3="5.79474"
                           yFract="0.65327853"
                           z3="4.13275"
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                           xFract="0.07481133"
                           y3="5.23517"
                           yFract="0.59019458"
                           z3="2.08726"
                           zFract="0.07836485"/>
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                           xFract="0.07056578"
                           y3="7.50368"
                           yFract="0.84593839"
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                           xFract="0.31186883"
                           y3="5.36593"
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                           y3="7.46047"
                           yFract="0.84106704"
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                           zFract="0.07642043"/>
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                           y3="4.7127"
                           yFract="0.53129316"
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                           yFract="0.79328256"
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                           z3="14.89938"
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                           z3="8.36295"
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                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           yFract="0.43073674"
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                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.9102252"
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               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.02114"
                           xFract="0.96633776"
                           y3="0.21382"
                           yFract="0.02410531"
                           z3="26.50796"
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                     <atom elementType="Cu"
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                           x3="3.92892"
                           xFract="0.34604003"
                           y3="0.66617"
                           yFract="0.07510165"
                           z3="14.9022"
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                     <atom elementType="Cu"
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                           x3="5.21937"
                           xFract="0.35482812"
                           y3="2.74539"
                           yFract="0.30950557"
                           z3="14.78548"
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                     <atom elementType="Cu"
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                           x3="3.88465"
                           xFract="0.2406851"
                           y3="2.45854"
                           yFract="0.27716712"
                           z3="12.8061"
                           zFract="0.48079688"/>
                     <atom elementType="Cu"
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                           x3="2.75005"
                           xFract="0.26327158"
                           y3="0.09266"
                           yFract="0.01044616"
                           z3="12.77751"
                           zFract="0.47972349"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42426"
                           xFract="0.0103763"
                           y3="2.28281"
                           yFract="0.25735594"
                           z3="12.84223"
                           zFract="0.48215336"/>
                     <atom elementType="Cu"
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                           x3="0.09941"
                           xFract="0.00544422"
                           y3="0.0756"
                           yFract="0.00852288"
                           z3="12.71001"
                           zFract="0.47718924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.34616"
                           xFract="0.40208541"
                           y3="3.85868"
                           yFract="0.43501396"
                           z3="10.43888"
                           zFract="0.39192111"/>
                     <atom elementType="Cu"
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                           x3="5.08937"
                           xFract="0.40919491"
                           y3="1.55573"
                           yFract="0.17538751"
                           z3="10.50022"
                           zFract="0.39422408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.8094"
                           xFract="0.16242531"
                           y3="3.71657"
                           yFract="0.41899298"
                           z3="10.53733"
                           zFract="0.39561735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56044"
                           xFract="0.15871898"
                           y3="1.61906"
                           yFract="0.18252711"
                           z3="10.74214"
                           zFract="0.40330682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49402"
                           xFract="0.43052888"
                           y3="3.61018"
                           yFract="0.40699894"
                           z3="4.09301"
                           zFract="0.15366946"/>
                     <atom elementType="Cu"
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                           x3="5.08083"
                           xFract="0.41088755"
                           y3="1.51091"
                           yFract="0.17033466"
                           z3="4.13093"
                           zFract="0.15509314"/>
                     <atom elementType="Cu"
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                           x3="4.00211"
                           xFract="0.18965644"
                           y3="3.56726"
                           yFract="0.4021603"
                           z3="4.2147"
                           zFract="0.15823823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59193"
                           xFract="0.16928815"
                           y3="1.4861"
                           yFract="0.16753767"
                           z3="4.18255"
                           zFract="0.15703118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16458"
                           xFract="0.07451665"
                           y3="0.69515"
                           yFract="0.07836876"
                           z3="2.02509"
                           zFract="0.07603072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.50341"
                           xFract="0.0773391"
                           y3="2.9640"
                           yFract="0.33415089"
                           z3="1.9470"
                           zFract="0.07309888"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57612"
                           xFract="0.3061743"
                           y3="0.76234"
                           yFract="0.08594352"
                           z3="2.08457"
                           zFract="0.07826386"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.16166"
                           xFract="0.33135601"
                           y3="3.06184"
                           yFract="0.34518103"
                           z3="2.04423"
                           zFract="0.07674932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.81808"
                           xFract="0.22015169"
                           y3="2.70751"
                           yFract="0.30523512"
                           z3="26.49607"
                           zFract="0.9947781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.29633"
                           xFract="0.21743033"
                           y3="0.12004"
                           yFract="0.01353289"
                           z3="26.45996"
                           zFract="0.99342237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.35795"
                           xFract="0.97235917"
                           y3="2.42242"
                           yFract="0.27309508"
                           z3="26.39804"
                           zFract="0.99109763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74533"
                           xFract="0.1102924"
                           y3="2.79841"
                           yFract="0.31548286"
                           z3="15.19223"
                           zFract="0.57038261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44655"
                           xFract="0.10143509"
                           y3="0.70599"
                           yFract="0.07959082"
                           z3="14.77978"
                           zFract="0.55489744"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.71147"
                           xFract="0.98049623"
                           y3="4.62243"
                           yFract="0.52111644"
                           z3="0.10955"
                           zFract="0.00411299"/>
                     <atom elementType="Cu"
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                           xFract="0.34805001"
                           y3="5.01338"
                           yFract="0.56519076"
                           z3="14.83931"
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                           xFract="0.34364992"
                           y3="7.32459"
                           yFract="0.82574841"
                           z3="14.92738"
                           zFract="0.56043899"/>
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                           xFract="0.25955393"
                           y3="6.71614"
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                           zFract="0.47398784"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="1.9967"
                           zFract="0.07496483"/>
                     <atom elementType="Cu"
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                           z3="2.03649"
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                           z3="0.03291"
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                     <atom elementType="Cu"
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                           y3="4.71577"
                           yFract="0.53163926"
                           z3="26.53192"
                           zFract="0.99612406"/>
                     <atom elementType="Cu"
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                           xFract="0.97029945"
                           y3="7.03057"
                           yFract="0.79260164"
                           z3="0.12546"
                           zFract="0.00471032"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.32471"
                           xFract="0.11439303"
                           y3="7.19328"
                           yFract="0.81094499"
                           z3="14.64794"
                           zFract="0.54994759"/>
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                           x3="3.88972"
                           xFract="0.09943146"
                           y3="4.97323"
                           yFract="0.56066439"
                           z3="14.90286"
                           zFract="0.5595184"/>
                     <atom elementType="Cu"
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                           xFract="0.45667718"
                           y3="0.37647"
                           yFract="0.0424419"
                           z3="0.00206"
                           zFract="0.00007734"/>
                     <atom elementType="Cu"
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                           x3="9.06888"
                           xFract="0.86007897"
                           y3="0.44954"
                           yFract="0.05067955"
                           z3="14.8531"
                           zFract="0.55765019"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.3455"
                           xFract="0.84741702"
                           y3="2.88534"
                           yFract="0.32528304"
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                           x3="2.74665"
                           xFract="0.26331391"
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                           yFract="0.00969759"
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                           zFract="0.47987629"/>
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                           xFract="0.0097085"
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                           yFract="0.25743598"
                           z3="12.84146"
                           zFract="0.48212445"/>
                     <atom elementType="Cu"
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                           xFract="0.00651971"
                           y3="0.06861"
                           yFract="0.00773485"
                           z3="12.70739"
                           zFract="0.47709088"/>
                     <atom elementType="Cu"
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                           xFract="0.40281289"
                           y3="3.83895"
                           yFract="0.43278967"
                           z3="10.4377"
                           zFract="0.39187681"/>
                     <atom elementType="Cu"
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                           xFract="0.40918257"
                           y3="1.55077"
                           yFract="0.17482833"
                           z3="10.49819"
                           zFract="0.39414787"/>
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                           xFract="0.16361722"
                           y3="3.71666"
                           yFract="0.41900312"
                           z3="10.5305"
                           zFract="0.39536093"/>
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                           xFract="0.15803007"
                           y3="1.61817"
                           yFract="0.18242677"
                           z3="10.73568"
                           zFract="0.40306428"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a13"
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                           xFract="0.08333333"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.43014687"
                           y3="3.61668"
                           yFract="0.40773173"
                           z3="4.10192"
                           zFract="0.15400398"/>
                     <atom elementType="Cu"
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                           xFract="0.41014964"
                           y3="1.52433"
                           yFract="0.17184758"
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                           zFract="0.1549974"/>
                     <atom elementType="Cu"
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                           xFract="0.18947476"
                           y3="3.57561"
                           yFract="0.40310165"
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                           zFract="0.15794163"/>
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                           xFract="0.1686687"
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                           yFract="0.16928621"
                           z3="4.18471"
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                           xFract="0.07432161"
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                           yFract="0.07867878"
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                           xFract="0.07676816"
                           y3="2.96507"
                           yFract="0.33427152"
                           z3="1.94348"
                           zFract="0.07296672"/>
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                           xFract="0.30501483"
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                           yFract="0.08697957"
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                           zFract="0.07800855"/>
                     <atom elementType="Cu"
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                           xFract="0.33060803"
                           y3="3.06011"
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                     <atom elementType="Cu"
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                           xFract="0.22131249"
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                           yFract="0.30437606"
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                           xFract="0.21734403"
                           y3="0.12649"
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                     <atom elementType="Cu"
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                           xFract="0.97302874"
                           y3="2.41624"
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                           zFract="0.99097373"/>
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                           xFract="0.11079422"
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                           yFract="0.31613899"
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                           xFract="0.98045923"
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                           xFract="0.34776103"
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                           xFract="0.34334181"
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                           xFract="0.25841554"
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                           xFract="0.01579525"
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                           yFract="0.74131443"
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                           xFract="0.00715131"
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                           xFract="0.40881701"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="10.00891"
                           xFract="0.96485623"
                           y3="0.21892"
                           yFract="0.02468027"
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                           y3="0.06159"
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                           yFract="0.41904822"
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                           yFract="0.1822261"
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                           yFract="0.17105955"
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                           yFract="0.08807086"
                           z3="2.07067"
                           zFract="0.07774199"/>
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                           xFract="0.32982827"
                           y3="3.05858"
                           yFract="0.34481351"
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                           xFract="0.22250772"
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                           yFract="0.30330169"
                           z3="26.48557"
                           zFract="0.99438388"/>
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                           xFract="0.21726128"
                           y3="0.13357"
                           yFract="0.01505821"
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                           zFract="0.99320837"/>
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                           xFract="0.97373935"
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                           yFract="0.27169376"
                           z3="26.3917"
                           zFract="0.99085959"/>
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                           xFract="0.11120906"
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                           z3="15.20133"
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                     <atom elementType="Cu"
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                           xFract="0.10113931"
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                           yFract="0.0779505"
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                           xFract="0.98035274"
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                           yFract="0.5202416"
                           z3="0.08847"
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                     <atom elementType="Cu"
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                           xFract="0.3475016"
                           y3="5.00901"
                           yFract="0.5646981"
                           z3="14.85823"
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                           xFract="0.3430885"
                           y3="7.32828"
                           yFract="0.82616441"
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                           y3="6.68621"
                           yFract="0.75377971"
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                           xFract="0.25841789"
                           y3="4.43109"
                           yFract="0.49954544"
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                           zFract="0.47576781"/>
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                           xFract="0.01673135"
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                           yFract="0.74072708"
                           z3="12.6075"
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                           xFract="0.00551335"
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                           yFract="0.49949245"
                           z3="12.72016"
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                           xFract="0.40437493"
                           y3="8.13539"
                           yFract="0.91715514"
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                           xFract="0.40843908"
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                           yFract="0.67263087"
                           z3="10.33704"
                           zFract="0.38809759"/>
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                           xFract="0.16004104"
                           y3="8.21204"
                           yFract="0.92579639"
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                           xFract="0.15716134"
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                           yFract="0.68145024"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           xFract="0.40823534"
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                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
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                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
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                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;s5s6;;s8;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s23s24;s21s23s24s25;s20s21s22s25;;;s1;s2s3s4;s2s5s6s7s31;;s3;s34;;s4s8s10s34s36;s36s37;s4s6s10s37s38;;s8s36s40;s36s40s41;s8s10s36s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48;s48s52s53;s20s22s48s49s50s53s54;s25s27s55;s54s55s56;s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s34s35s36s38;s3s31s34s37s39s63;s28s29;;;s67;s66s68;s3s4s8s9s37s68s69;s40;;s68s72;s8s41s68s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s27s87;s20s27s58;s85s87s88s89;s85s89s90;s1s30;s88s90;s28s61s65s92;s3s34s67s68s70;s2s3s66s69s95;s61s92s94;s67;s98;s71s99;s68s72s98s100;s36s40s41s71s100s101;s8s34s36s37s41s68s70s74s101s102;;s72s100s104;s40s71s100;s40s41s72s74s100s101s102s105s106;s41s46s47s74s77s79s107;s47s106s107s108;s79s105s107s108s109;s104s105s109s110;s109s110s111;s79s80s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s59s118s120;s33s84s91s117s119s120s121;s62s117s118s121s122;;s30s97s124;s97s124s125;s35s71s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.0040"
                           xFract="0.96422861"
                           y3="0.22155"
                           yFract="0.02497676"
                           z3="26.48811"
                           zFract="0.99447925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.97118"
                           xFract="0.34970884"
                           y3="0.67428"
                           yFract="0.07601595"
                           z3="14.89298"
                           zFract="0.55914746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.21791"
                           xFract="0.35429607"
                           y3="2.7523"
                           yFract="0.31028458"
                           z3="14.80396"
                           zFract="0.55580526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.8775"
                           xFract="0.24019784"
                           y3="2.4548"
                           yFract="0.27674548"
                           z3="12.81639"
                           zFract="0.48118321"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.73905"
                           xFract="0.26335373"
                           y3="0.07215"
                           yFract="0.00813394"
                           z3="12.78814"
                           zFract="0.48012258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40343"
                           xFract="0.00823664"
                           y3="2.28469"
                           yFract="0.25756788"
                           z3="12.83974"
                           zFract="0.48205987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12105"
                           xFract="0.00874411"
                           y3="0.05454"
                           yFract="0.00614865"
                           z3="12.70089"
                           zFract="0.47684684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.33406"
                           xFract="0.40426191"
                           y3="3.79911"
                           yFract="0.42829825"
                           z3="10.43634"
                           zFract="0.39182575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.07995"
                           xFract="0.40915173"
                           y3="1.54018"
                           yFract="0.17363445"
                           z3="10.49489"
                           zFract="0.39402397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.84659"
                           xFract="0.16599088"
                           y3="3.71773"
                           yFract="0.41912375"
                           z3="10.51716"
                           zFract="0.39486008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53806"
                           xFract="0.15683384"
                           y3="1.61374"
                           yFract="0.18192735"
                           z3="10.72114"
                           zFract="0.40251838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49398"
                           xFract="0.4293125"
                           y3="3.63169"
                           yFract="0.40942391"
                           z3="4.11891"
                           zFract="0.15464186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08238"
                           xFract="0.4088997"
                           y3="1.54886"
                           yFract="0.17461301"
                           z3="4.12508"
                           zFract="0.15487351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.00683"
                           xFract="0.18849048"
                           y3="3.59612"
                           yFract="0.40541387"
                           z3="4.19026"
                           zFract="0.15732065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59673"
                           xFract="0.16710523"
                           y3="1.53314"
                           yFract="0.17284079"
                           z3="4.18878"
                           zFract="0.15726508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16409"
                           xFract="0.07395304"
                           y3="0.7043"
                           yFract="0.07940029"
                           z3="2.02364"
                           zFract="0.07597628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48836"
                           xFract="0.07566116"
                           y3="2.9677"
                           yFract="0.33456802"
                           z3="1.93813"
                           zFract="0.07276586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56102"
                           xFract="0.30306593"
                           y3="0.79133"
                           yFract="0.08921175"
                           z3="2.06332"
                           zFract="0.07746604"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.13515"
                           xFract="0.3290265"
                           y3="3.05725"
                           yFract="0.34466357"
                           z3="2.03817"
                           zFract="0.0765218"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.83828"
                           xFract="0.2237253"
                           y3="2.6791"
                           yFract="0.30203227"
                           z3="26.48067"
                           zFract="0.99419992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.30598"
                           xFract="0.21718199"
                           y3="0.14116"
                           yFract="0.01591388"
                           z3="26.45212"
                           zFract="0.99312802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.36891"
                           xFract="0.97448275"
                           y3="2.40373"
                           yFract="0.27098803"
                           z3="26.38896"
                           zFract="0.99075672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76834"
                           xFract="0.11153557"
                           y3="2.81621"
                           yFract="0.31748957"
                           z3="15.20463"
                           zFract="0.57084816"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.42893"
                           xFract="0.10094871"
                           y3="0.6841"
                           yFract="0.07712302"
                           z3="14.78484"
                           zFract="0.55508742"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.70217"
                           xFract="0.9801773"
                           y3="4.61198"
                           yFract="0.51993834"
                           z3="0.07714"
                           zFract="0.00289617"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.44767"
                           xFract="0.3472741"
                           y3="5.00688"
                           yFract="0.56445797"
                           z3="14.86664"
                           zFract="0.55815855"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.74396"
                           xFract="0.34289598"
                           y3="7.32979"
                           yFract="0.82633464"
                           z3="14.91452"
                           zFract="0.55995617"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.5315"
                           xFract="0.26159313"
                           y3="6.6721"
                           yFract="0.75218899"
                           z3="12.43893"
                           zFract="0.46701172"/>
                     <atom elementType="Cu"
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                           x3="5.20689"
                           xFract="0.25838793"
                           y3="4.43467"
                           yFract="0.49994904"
                           z3="12.66737"
                           zFract="0.47558835"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.97102"
                           xFract="0.01759807"
                           y3="6.56581"
                           yFract="0.74020623"
                           z3="12.59871"
                           zFract="0.47301056"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.60179"
                           xFract="0.00383712"
                           y3="4.43836"
                           yFract="0.50036503"
                           z3="12.71274"
                           zFract="0.47729174"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.83971"
                           xFract="0.40443739"
                           y3="8.13591"
                           yFract="0.91721376"
                           z3="10.52689"
                           zFract="0.39522539"/>
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                           xFract="0.40809025"
                           y3="5.9570"
                           yFract="0.67157114"
                           z3="10.3451"
                           zFract="0.3884002"/>
                     <atom elementType="Cu"
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                           xFract="0.16068211"
                           y3="8.20039"
                           yFract="0.92448301"
                           z3="10.38709"
                           zFract="0.38997669"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.10776"
                           xFract="0.15802214"
                           y3="6.04351"
                           yFract="0.68132398"
                           z3="10.3229"
                           zFract="0.38756672"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
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                           yFract="0.74999965"
                           z3="6.27221"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           y3="8.26627"
                           yFract="0.93191009"
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                           y3="5.92091"
                           yFract="0.66750249"
                           z3="4.1530"
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                           xFract="0.17215544"
                           y3="8.14402"
                           yFract="0.91812806"
                           z3="4.26305"
                           zFract="0.1600535"/>
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                           xFract="0.17152066"
                           y3="5.82789"
                           yFract="0.65701574"
                           z3="4.15435"
                           zFract="0.15597243"/>
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                           xFract="0.0755282"
                           y3="5.23546"
                           yFract="0.59022727"
                           z3="2.0726"
                           zFract="0.07781445"/>
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                           y3="7.53345"
                           yFract="0.84929455"
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                           y3="5.39682"
                           yFract="0.60841843"
                           z3="2.00933"
                           zFract="0.07543902"/>
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                           xFract="0.32727455"
                           y3="7.51398"
                           yFract="0.84709957"
                           z3="2.04444"
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                           xFract="0.22357732"
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                           yFract="0.77223805"
                           z3="0.03543"
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                           yFract="0.53310821"
                           z3="26.54432"
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                           xFract="0.96803478"
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                           z3="14.66025"
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                           zFract="0.31398164"/>
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.75000043"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.50000032"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           yFract="0.43329134"
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                           y3="1.46034"
                           yFract="0.16463357"
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                           z3="1.89472"
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                           yFract="0.07454135"
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                           yFract="0.49999977"
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                           yFract="0.92728"
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               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="9.99992"
                           xFract="0.96368765"
                           y3="0.22408"
                           yFract="0.02526199"
                           z3="26.4825"
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                     <atom elementType="Cu"
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                           x3="3.98533"
                           xFract="0.35101762"
                           y3="0.67557"
                           yFract="0.07616138"
                           z3="14.88919"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="5.21869"
                           xFract="0.35417437"
                           y3="2.75581"
                           yFract="0.31068029"
                           z3="14.81013"
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                     <atom elementType="Cu"
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                           x3="3.87559"
                           xFract="0.24028362"
                           y3="2.44997"
                           yFract="0.27620097"
                           z3="12.81884"
                           zFract="0.4812752"/>
                     <atom elementType="Cu"
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                           x3="2.73491"
                           xFract="0.26335313"
                           y3="0.06499"
                           yFract="0.00732674"
                           z3="12.79059"
                           zFract="0.48021457"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39572"
                           xFract="0.00746248"
                           y3="2.28507"
                           yFract="0.25761072"
                           z3="12.8388"
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                     <atom elementType="Cu"
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                           x3="0.12861"
                           xFract="0.00988017"
                           y3="0.04748"
                           yFract="0.00535273"
                           z3="12.69702"
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                     <atom elementType="Cu"
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                           x3="6.33005"
                           xFract="0.40498819"
                           y3="3.77928"
                           yFract="0.42606268"
                           z3="10.43612"
                           zFract="0.39181749"/>
                     <atom elementType="Cu"
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                           x3="5.07655"
                           xFract="0.4091377"
                           y3="1.53454"
                           yFract="0.17299862"
                           z3="10.49361"
                           zFract="0.39397591"/>
                     <atom elementType="Cu"
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                           x3="3.85887"
                           xFract="0.16714021"
                           y3="3.71861"
                           yFract="0.41922296"
                           z3="10.51079"
                           zFract="0.39462093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53099"
                           xFract="0.15634086"
                           y3="1.61024"
                           yFract="0.18153277"
                           z3="10.71322"
                           zFract="0.40222103"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
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                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49423"
                           xFract="0.42885834"
                           y3="3.64018"
                           yFract="0.41038104"
                           z3="4.12682"
                           zFract="0.15493883"/>
                     <atom elementType="Cu"
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                           x3="5.08348"
                           xFract="0.40839325"
                           y3="1.55975"
                           yFract="0.17584071"
                           z3="4.1243"
                           zFract="0.15484422"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.00565"
                           xFract="0.18769378"
                           y3="3.60821"
                           yFract="0.40677685"
                           z3="4.18179"
                           zFract="0.15700265"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59637"
                           xFract="0.16618284"
                           y3="1.54888"
                           yFract="0.17461526"
                           z3="4.19061"
                           zFract="0.15733379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16428"
                           xFract="0.07376134"
                           y3="0.70803"
                           yFract="0.0798208"
                           z3="2.02224"
                           zFract="0.07592371"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.48374"
                           xFract="0.07511709"
                           y3="2.96935"
                           yFract="0.33475403"
                           z3="1.93621"
                           zFract="0.07269377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5591"
                           xFract="0.30228604"
                           y3="0.80184"
                           yFract="0.09039661"
                           z3="2.0558"
                           zFract="0.0771837"/>
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                           x3="5.12615"
                           xFract="0.32821206"
                           y3="3.05611"
                           yFract="0.34453505"
                           z3="2.03547"
                           zFract="0.07642043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84348"
                           xFract="0.22495506"
                           y3="2.66629"
                           yFract="0.30058812"
                           z3="26.47603"
                           zFract="0.99402571"/>
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                           x3="2.30984"
                           xFract="0.21711016"
                           y3="0.14912"
                           yFract="0.01681126"
                           z3="26.45046"
                           zFract="0.9930657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.37318"
                           xFract="0.97525025"
                           y3="2.39751"
                           yFract="0.27028681"
                           z3="26.38655"
                           zFract="0.99066624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77426"
                           xFract="0.11177535"
                           y3="2.82221"
                           yFract="0.31816599"
                           z3="15.20709"
                           zFract="0.57094052"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.42256"
                           xFract="0.10073715"
                           y3="0.67682"
                           yFract="0.0763023"
                           z3="14.78706"
                           zFract="0.55517076"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.69858"
                           xFract="0.97993784"
                           y3="4.61001"
                           yFract="0.51971625"
                           z3="0.06544"
                           zFract="0.0024569"/>
                     <atom elementType="Cu"
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                           xFract="0.34707584"
                           y3="5.00482"
                           yFract="0.56422573"
                           z3="14.87433"
                           zFract="0.55844726"/>
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                           xFract="0.34276428"
                           y3="7.33107"
                           yFract="0.82647894"
                           z3="14.90881"
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                           y3="6.65869"
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                           y3="6.56181"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.96743469"
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                           z3="0.13166"
                           zFract="0.00494309"/>
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                           z3="14.66398"
                           zFract="0.5505498"/>
                     <atom elementType="Cu"
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                           xFract="0.09638079"
                           y3="4.99723"
                           yFract="0.56337006"
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                           y3="0.35599"
                           yFract="0.04013306"
                           z3="26.62009"
                           zFract="0.99943435"/>
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                           x3="9.09471"
                           xFract="0.86194019"
                           y3="0.46126"
                           yFract="0.05200082"
                           z3="14.83727"
                           zFract="0.55705587"/>
                     <atom elementType="Cu"
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                           x3="10.35933"
                           xFract="0.84775434"
                           y3="2.90331"
                           yFract="0.32730892"
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                           zFract="0.48028515"/>
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                           xFract="0.00668298"
                           y3="2.28525"
                           yFract="0.25763102"
                           z3="12.8378"
                           zFract="0.48198704"/>
                     <atom elementType="Cu"
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                           xFract="0.01102194"
                           y3="0.04044"
                           yFract="0.00455906"
                           z3="12.69276"
                           zFract="0.4765416"/>
                     <atom elementType="Cu"
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                           xFract="0.40571836"
                           y3="3.75971"
                           yFract="0.42385643"
                           z3="10.43617"
                           zFract="0.39181937"/>
                     <atom elementType="Cu"
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                           x3="5.07305"
                           xFract="0.4091263"
                           y3="1.52868"
                           yFract="0.17233799"
                           z3="10.49259"
                           zFract="0.39393762"/>
                     <atom elementType="Cu"
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                           x3="3.87078"
                           xFract="0.16824326"
                           y3="3.71967"
                           yFract="0.41934246"
                           z3="10.50471"
                           zFract="0.39439266"/>
                     <atom elementType="Cu"
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                           xFract="0.15592438"
                           y3="1.60592"
                           yFract="0.18104575"
                           z3="10.70495"
                           zFract="0.40191054"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42838038"
                           y3="3.6493"
                           yFract="0.4114092"
                           z3="4.13426"
                           zFract="0.15521816"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.40796352"
                           y3="1.56966"
                           yFract="0.17695793"
                           z3="4.12407"
                           zFract="0.15483559"/>
                     <atom elementType="Cu"
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                           x3="4.00315"
                           xFract="0.18670451"
                           y3="3.62143"
                           yFract="0.40826723"
                           z3="4.17327"
                           zFract="0.15668277"/>
                     <atom elementType="Cu"
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                           x3="2.5951"
                           xFract="0.16518345"
                           y3="1.56441"
                           yFract="0.17636606"
                           z3="4.19226"
                           zFract="0.15739574"/>
                     <atom elementType="Cu"
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                           xFract="0.07355155"
                           y3="0.71215"
                           yFract="0.08028528"
                           z3="2.02048"
                           zFract="0.07585764"/>
                     <atom elementType="Cu"
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                           xFract="0.07457579"
                           y3="2.97128"
                           yFract="0.33497162"
                           z3="1.93472"
                           zFract="0.07263783"/>
                     <atom elementType="Cu"
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                           x3="3.55873"
                           xFract="0.30163945"
                           y3="0.81267"
                           yFract="0.09161755"
                           z3="2.04817"
                           zFract="0.07689724"/>
                     <atom elementType="Cu"
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                           xFract="0.32739417"
                           y3="3.05517"
                           yFract="0.34442908"
                           z3="2.03245"
                           zFract="0.07630704"/>
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                           xFract="0.22618616"
                           y3="2.65214"
                           yFract="0.2989929"
                           z3="26.47169"
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                     <atom elementType="Cu"
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                           xFract="0.21704977"
                           y3="0.15731"
                           yFract="0.01773457"
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                           zFract="0.99302065"/>
                     <atom elementType="Cu"
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                           xFract="0.97603344"
                           y3="2.39141"
                           yFract="0.26959912"
                           z3="26.38452"
                           zFract="0.99059003"/>
                     <atom elementType="Cu"
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                           xFract="0.11193038"
                           y3="2.82812"
                           yFract="0.31883226"
                           z3="15.2087"
                           zFract="0.57100097"/>
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                           xFract="0.10050778"
                           y3="0.6697"
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                           z3="14.78952"
                           zFract="0.55526312"/>
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                           xFract="0.97963606"
                           y3="4.60873"
                           yFract="0.51957195"
                           z3="0.05345"
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                           xFract="0.34690668"
                           y3="5.00285"
                           yFract="0.56400364"
                           z3="14.88128"
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                           xFract="0.34269533"
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                           yFract="0.82659732"
                           z3="14.90244"
                           zFract="0.55950263"/>
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                           xFract="0.26241925"
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                           zFract="0.46692499"/>
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                           xFract="0.25825787"
                           y3="4.44323"
                           yFract="0.50091406"
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                           zFract="0.47523881"/>
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                           xFract="0.01911214"
                           y3="6.55847"
                           yFract="0.73937875"
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                           zFract="0.47235015"/>
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                           yFract="0.50228832"
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                           zFract="0.47673946"/>
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                           xFract="0.40464208"
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                           yFract="0.91752492"
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                           xFract="0.40752254"
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                           yFract="0.66948665"
                           z3="10.36206"
                           zFract="0.38903695"/>
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                           xFract="0.16186886"
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                           xFract="0.15983308"
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                     <atomArray count="128" elementType="Cu"/>
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               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="9.99426"
                           xFract="0.9628938"
                           y3="0.22836"
                           yFract="0.0257445"
                           z3="26.47285"
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                           y3="2.76468"
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                           y3="0.05041"
                           yFract="0.00568305"
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                           xFract="0.01216243"
                           y3="0.03344"
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                           yFract="0.42169302"
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                           y3="3.72084"
                           yFract="0.41947436"
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                           xFract="0.15558994"
                           y3="1.60082"
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                           y3="3.63569"
                           yFract="0.40987485"
                           z3="4.16478"
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                           x3="2.59299"
                           xFract="0.16412178"
                           y3="1.57959"
                           yFract="0.1780774"
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                           x3="5.10847"
                           xFract="0.32658118"
                           y3="3.05442"
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                           z3="2.02912"
                           zFract="0.07618202"/>
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                           xFract="0.22740676"
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                           yFract="0.29727029"
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                           xFract="0.21700354"
                           y3="0.16563"
                           yFract="0.01867254"
                           z3="26.44854"
                           zFract="0.99299362"/>
                     <atom elementType="Cu"
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                           xFract="0.97682324"
                           y3="2.38547"
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                           zFract="0.99052808"/>
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                           xFract="0.11200419"
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                           yFract="0.31947937"
                           z3="15.20947"
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                           yFract="0.07472399"
                           z3="14.79219"
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                           xFract="0.97927995"
                           y3="4.60805"
                           yFract="0.51949529"
                           z3="0.04127"
                           zFract="0.00154946"/>
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                           xFract="0.3467659"
                           y3="5.0010"
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                           zFract="0.55894059"/>
                     <atom elementType="Cu"
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                           xFract="0.34268718"
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                           yFract="0.82668976"
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                           zFract="0.5592402"/>
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                           xFract="0.26268091"
                           y3="6.6342"
                           yFract="0.74791628"
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                           xFract="0.25816924"
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                           yFract="0.50144279"
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                           xFract="0.01975106"
                           y3="6.55583"
                           yFract="0.73908112"
                           z3="12.57242"
                           zFract="0.47202351"/>
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                           xFract="0.99888319"
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                           yFract="0.50328716"
                           z3="12.69073"
                           zFract="0.47646539"/>
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                           xFract="0.4047851"
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                           yFract="0.91775828"
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                           xFract="0.40732442"
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                           yFract="0.66846525"
                           z3="10.37074"
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                           xFract="0.162409"
                           y3="8.16991"
                           yFract="0.9210468"
                           z3="10.39701"
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                           xFract="0.16077434"
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                           yFract="0.68035557"
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                     <atom elementType="Cu"
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                           xFract="0.08333344"
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                           yFract="0.83333332"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           xFract="0.40637938"
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                           yFract="0.93101496"
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                           yFract="0.91796008"
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                           xFract="0.07567043"
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                     <bond atomRefs2="a106 a107" order="S"/>
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                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
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                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
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                     <bond atomRefs2="a113 a119" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2s4;s4s5;s5s6;;s8;s4s8s9;s4s5s6s9s10;;s10s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s23s24;s23s24s25;s20s21s22s25;;;s1;s2s3s4;s2s5s6s7s31;;s3;s34;;s4s8s10s34s36;s36s37;;;s8s36s40;s36s40s41;s8s10s36s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;s33;s34s35s36s38;s3s31s34s37s63;s28s29;;;s67;s66s68;s3s4s8s9s37s68s69;s40;s39;s68s72;s8s41s68s72s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80;s20s80s84s85;s20s21s80s81s82s85s86;s21s27s87;s27s58;s85s87s88;s85s89s90;s1s30;s88s90;s28s65s92;s3s34s67s68;s2s3s66s69s70s95;s61s92s94;s39s67;s98;s39s71s99;s39s68s72s98s100;s36s40s41s71s100s101;s8s36s37s41s68s70s74s101s102;;s39s72s100s104;s40s71s100;s40s41s72s74s100s101s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s79s105s107s108s109;s104s105s109s110;s109s110s111;s79s80s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s116s117;s52s53s84s86s112s113s114s117s118;s53s58s59s86s89s91s119;s59s120;s33s84s91s119s120s121;s62s117s118s121s122;;s30s97s124;s97s124s125;s35s71s98s99s100s102;s34s35s67s95s98s101s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="9.99267"
                           xFract="0.96265006"
                           y3="0.22993"
                           yFract="0.0259215"
                           z3="26.46881"
                           zFract="0.99375464"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.02629"
                           xFract="0.35503188"
                           y3="0.6753"
                           yFract="0.07613094"
                           z3="14.8758"
                           zFract="0.55850245"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.22487"
                           xFract="0.35397675"
                           y3="2.77002"
                           yFract="0.31228227"
                           z3="14.82788"
                           zFract="0.55670333"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.87082"
                           xFract="0.24109973"
                           y3="2.42723"
                           yFract="0.27363734"
                           z3="12.82319"
                           zFract="0.48143851"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.72155"
                           xFract="0.26328491"
                           y3="0.04306"
                           yFract="0.00485443"
                           z3="12.79452"
                           zFract="0.48036212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37211"
                           xFract="0.00516639"
                           y3="2.28491"
                           yFract="0.25759268"
                           z3="12.83563"
                           zFract="0.48190557"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15146"
                           xFract="0.01329425"
                           y3="0.02649"
                           yFract="0.00298639"
                           z3="12.68311"
                           zFract="0.4761793"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31955"
                           xFract="0.40720253"
                           y3="3.72181"
                           yFract="0.41958372"
                           z3="10.43699"
                           zFract="0.39185015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.06588"
                           xFract="0.40912411"
                           y3="1.5163"
                           yFract="0.17094231"
                           z3="10.49128"
                           zFract="0.39388844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.89285"
                           xFract="0.17026217"
                           y3="3.72208"
                           yFract="0.41961416"
                           z3="10.49361"
                           zFract="0.39397591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51193"
                           xFract="0.15534017"
                           y3="1.59498"
                           yFract="0.17981241"
                           z3="10.68766"
                           zFract="0.4012614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49556"
                           xFract="0.42734731"
                           y3="3.66929"
                           yFract="0.4136628"
                           z3="4.14751"
                           zFract="0.15571563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08791"
                           xFract="0.40732129"
                           y3="1.58644"
                           yFract="0.17884964"
                           z3="4.12515"
                           zFract="0.15487613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.99448"
                           xFract="0.18419912"
                           y3="3.65086"
                           yFract="0.41158506"
                           z3="4.15637"
                           zFract="0.15604827"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.59011"
                           xFract="0.16301085"
                           y3="1.59431"
                           yFract="0.17973688"
                           z3="4.19483"
                           zFract="0.15749222"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16485"
                           xFract="0.07304756"
                           y3="0.72168"
                           yFract="0.08135965"
                           z3="2.0161"
                           zFract="0.07569319"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.47093"
                           xFract="0.0734848"
                           y3="2.97612"
                           yFract="0.33551726"
                           z3="1.93282"
                           zFract="0.0725665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5625"
                           xFract="0.30074826"
                           y3="0.83501"
                           yFract="0.09413608"
                           z3="2.0329"
                           zFract="0.07632394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.09993"
                           xFract="0.32578009"
                           y3="3.05384"
                           yFract="0.34427914"
                           z3="2.02551"
                           zFract="0.07604648"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85454"
                           xFract="0.2286064"
                           y3="2.62067"
                           yFract="0.29544508"
                           z3="26.46399"
                           zFract="0.99357368"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.32281"
                           xFract="0.21697683"
                           y3="0.17395"
                           yFract="0.01961051"
                           z3="26.44827"
                           zFract="0.99298348"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.38711"
                           xFract="0.97761081"
                           y3="2.37976"
                           yFract="0.26828574"
                           z3="26.38164"
                           zFract="0.9904819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78649"
                           xFract="0.11200043"
                           y3="2.8394"
                           yFract="0.32010393"
                           z3="15.2094"
                           zFract="0.57102725"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.4033"
                           xFract="0.10001793"
                           y3="0.65622"
                           yFract="0.07397993"
                           z3="14.79504"
                           zFract="0.55547037"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.68649"
                           xFract="0.97887527"
                           y3="4.60792"
                           yFract="0.51948063"
                           z3="0.0290"
                           zFract="0.00108879"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.4369"
                           xFract="0.34664874"
                           y3="4.99932"
                           yFract="0.56360568"
                           z3="14.89291"
                           zFract="0.55914484"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.74451"
                           xFract="0.34273943"
                           y3="7.33352"
                           yFract="0.82675515"
                           z3="14.88786"
                           zFract="0.55895524"/>
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                           xFract="0.26285099"
                           y3="6.62325"
                           yFract="0.74668182"
                           z3="12.43717"
                           zFract="0.46694564"/>
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                           x3="5.21407"
                           xFract="0.2580743"
                           y3="4.45267"
                           yFract="0.50197829"
                           z3="12.64931"
                           zFract="0.4749103"/>
                     <atom elementType="Cu"
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                           x3="3.99189"
                           xFract="0.02030645"
                           y3="6.55391"
                           yFract="0.73886467"
                           z3="12.56386"
                           zFract="0.47170213"/>
                     <atom elementType="Cu"
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                           x3="12.7979"
                           xFract="0.99735547"
                           y3="4.47304"
                           yFract="0.50427473"
                           z3="12.68346"
                           zFract="0.47619244"/>
                     <atom elementType="Cu"
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                           xFract="0.4049568"
                           y3="8.14315"
                           yFract="0.91802998"
                           z3="10.49752"
                           zFract="0.39412271"/>
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                           xFract="0.40719513"
                           y3="5.92052"
                           yFract="0.66745852"
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                     <atom elementType="Cu"
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                           yFract="0.92009305"
                           z3="10.40156"
                           zFract="0.39051996"/>
                     <atom elementType="Cu"
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                           x3="5.13812"
                           xFract="0.16173371"
                           y3="6.03025"
                           yFract="0.67982909"
                           z3="10.33873"
                           zFract="0.38816104"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
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                           yFract="0.49999977"
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                           z3="2.06358"
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                           yFract="0.85120431"
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                           yFract="0.53552416"
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                           zFract="0.31398164"/>
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                           xFract="0.75000032"
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                           zFract="0.23548614"/>
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                           zFract="0.23548614"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="9.99187"
                           xFract="0.96251052"
                           y3="0.23102"
                           yFract="0.02604438"
                           z3="26.46529"
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                           x3="4.03912"
                           xFract="0.35636116"
                           y3="0.67394"
                           yFract="0.07597762"
                           z3="14.87073"
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                     <atom elementType="Cu"
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                           x3="5.22812"
                           xFract="0.35395979"
                           y3="2.77595"
                           yFract="0.3129508"
                           z3="14.8334"
                           zFract="0.55691057"/>
                     <atom elementType="Cu"
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                           x3="3.86946"
                           xFract="0.24151541"
                           y3="2.4175"
                           yFract="0.27254041"
                           z3="12.82365"
                           zFract="0.48145578"/>
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                           xFract="0.26324425"
                           y3="0.03571"
                           yFract="0.00402582"
                           z3="12.79469"
                           zFract="0.4803685"/>
                     <atom elementType="Cu"
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                           x3="1.36452"
                           xFract="0.00445805"
                           y3="2.28433"
                           yFract="0.2575273"
                           z3="12.83443"
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                     <atom elementType="Cu"
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                           x3="0.15892"
                           xFract="0.01441096"
                           y3="0.0196"
                           yFract="0.00220963"
                           z3="12.67776"
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                     <atom elementType="Cu"
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                           x3="6.31689"
                           xFract="0.40796478"
                           y3="3.70368"
                           yFract="0.4175398"
                           z3="10.43772"
                           zFract="0.39187756"/>
                     <atom elementType="Cu"
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                           x3="5.06224"
                           xFract="0.40913513"
                           y3="1.5098"
                           yFract="0.17020952"
                           z3="10.49098"
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                     <atom elementType="Cu"
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                           x3="3.90273"
                           xFract="0.17115519"
                           y3="3.72335"
                           yFract="0.41975733"
                           z3="10.4887"
                           zFract="0.39379157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50648"
                           xFract="0.15517503"
                           y3="1.58847"
                           yFract="0.1790785"
                           z3="10.67876"
                           zFract="0.40092725"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.25000011"
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                           z3="6.27221"
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                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a20"
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                           xFract="0.4267928"
                           y3="3.68008"
                           yFract="0.41487922"
                           z3="4.15325"
                           zFract="0.15593113"/>
                     <atom elementType="Cu"
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                           x3="5.0896"
                           xFract="0.40709622"
                           y3="1.59336"
                           yFract="0.17962978"
                           z3="4.12637"
                           zFract="0.15492194"/>
                     <atom elementType="Cu"
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                           x3="3.9885"
                           xFract="0.18271564"
                           y3="3.66682"
                           yFract="0.41338434"
                           z3="4.14811"
                           zFract="0.15573815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.58653"
                           xFract="0.16186428"
                           y3="1.60845"
                           yFract="0.18133097"
                           z3="4.1957"
                           zFract="0.15752489"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16485"
                           xFract="0.07274092"
                           y3="0.72712"
                           yFract="0.08197294"
                           z3="2.0136"
                           zFract="0.07559933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.46694"
                           xFract="0.07292671"
                           y3="2.97911"
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                           z3="1.93232"
                           zFract="0.07254773"/>
                     <atom elementType="Cu"
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                           x3="3.56651"
                           xFract="0.30050112"
                           y3="0.84634"
                           yFract="0.09541338"
                           z3="2.02538"
                           zFract="0.0760416"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.09166"
                           xFract="0.32499522"
                           y3="3.05344"
                           yFract="0.34423404"
                           z3="2.02163"
                           zFract="0.07590081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85675"
                           xFract="0.22977535"
                           y3="2.60376"
                           yFract="0.29353871"
                           z3="26.46065"
                           zFract="0.99344828"/>
                     <atom elementType="Cu"
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                           x3="2.32751"
                           xFract="0.21697123"
                           y3="0.18219"
                           yFract="0.02053946"
                           z3="26.44845"
                           zFract="0.99299024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.39195"
                           xFract="0.97838943"
                           y3="2.37433"
                           yFract="0.26767358"
                           z3="26.38083"
                           zFract="0.99045149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78874"
                           xFract="0.11192248"
                           y3="2.84468"
                           yFract="0.32069918"
                           z3="15.2085"
                           zFract="0.57099346"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39712"
                           xFract="0.09976742"
                           y3="0.64996"
                           yFract="0.0732742"
                           z3="14.79804"
                           zFract="0.555583"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.6821"
                           xFract="0.9784275"
                           y3="4.60826"
                           yFract="0.51951896"
                           z3="0.01673"
                           zFract="0.00062812"/>
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                           xFract="0.34655447"
                           y3="4.99784"
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                           zFract="0.55932054"/>
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                           xFract="0.3428515"
                           y3="7.33387"
                           yFract="0.82679461"
                           z3="14.87972"
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                     <atom elementType="Cu"
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                           z3="0.03413"
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                     <atom elementType="Cu"
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                           xFract="0.96571134"
                           y3="6.9482"
                           yFract="0.78331553"
                           z3="0.13345"
                           zFract="0.0050103"/>
                     <atom elementType="Cu"
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                           xFract="0.1136725"
                           y3="7.18533"
                           yFract="0.81004873"
                           z3="14.67636"
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                           xFract="0.09474457"
                           y3="5.01997"
                           yFract="0.56593369"
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                     <atom elementType="Cu"
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                           xFract="0.459723"
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                           yFract="0.03752772"
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                           zFract="0.99886706"/>
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                           xFract="0.86342511"
                           y3="0.48357"
                           yFract="0.05451597"
                           z3="14.81846"
                           zFract="0.55634966"/>
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                           x3="10.36938"
                           xFract="0.84792948"
                           y3="2.91761"
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                           xFract="0.24198693"
                           y3="2.40697"
                           yFract="0.2713533"
                           z3="12.82365"
                           zFract="0.48145578"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.71218"
                           xFract="0.26319702"
                           y3="0.02839"
                           yFract="0.00320059"
                           z3="12.7943"
                           zFract="0.48035386"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35727"
                           xFract="0.00380038"
                           y3="2.28344"
                           yFract="0.25742696"
                           z3="12.83314"
                           zFract="0.48181208"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16619"
                           xFract="0.01550518"
                           y3="0.01278"
                           yFract="0.00144077"
                           z3="12.67209"
                           zFract="0.47576556"/>
                     <atom elementType="Cu"
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                           x3="6.31481"
                           xFract="0.40874759"
                           y3="3.68619"
                           yFract="0.41556804"
                           z3="10.43866"
                           zFract="0.39191285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.05859"
                           xFract="0.40915587"
                           y3="1.50311"
                           yFract="0.16945531"
                           z3="10.4909"
                           zFract="0.39387417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91169"
                           xFract="0.17195896"
                           y3="3.72461"
                           yFract="0.41989938"
                           z3="10.48424"
                           zFract="0.39362412"/>
                     <atom elementType="Cu"
                           id="a11"
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                           xFract="0.15509463"
                           y3="1.58134"
                           yFract="0.17827469"
                           z3="10.66978"
                           zFract="0.40059011"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.42620927"
                           y3="3.69135"
                           yFract="0.41614976"
                           z3="4.15836"
                           zFract="0.15612298"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.40692538"
                           y3="1.59937"
                           yFract="0.18030733"
                           z3="4.12797"
                           zFract="0.15498201"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98156"
                           xFract="0.1811001"
                           y3="3.68346"
                           yFract="0.41526027"
                           z3="4.14003"
                           zFract="0.15543479"/>
                     <atom elementType="Cu"
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                           xFract="0.16069648"
                           y3="1.62191"
                           yFract="0.18284841"
                           z3="4.19624"
                           zFract="0.15754516"/>
                     <atom elementType="Cu"
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                           xFract="0.07239175"
                           y3="0.73302"
                           yFract="0.08263809"
                           z3="2.01097"
                           zFract="0.07550059"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.07235624"
                           y3="2.98251"
                           yFract="0.33623765"
                           z3="1.93204"
                           zFract="0.07253721"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.30038074"
                           y3="0.85769"
                           yFract="0.09669294"
                           z3="2.01801"
                           zFract="0.0757649"/>
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                           xFract="0.32423257"
                           y3="3.0532"
                           yFract="0.34420699"
                           z3="2.01751"
                           zFract="0.07574613"/>
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                           id="a28"
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                           xFract="0.23090374"
                           y3="2.58634"
                           yFract="0.29157484"
                           z3="26.45767"
                           zFract="0.9933364"/>
                     <atom elementType="Cu"
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                           xFract="0.21699279"
                           y3="0.19026"
                           yFract="0.02144924"
                           z3="26.44905"
                           zFract="0.99301276"/>
                     <atom elementType="Cu"
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                           xFract="0.97915155"
                           y3="2.36921"
                           yFract="0.26709637"
                           z3="26.38046"
                           zFract="0.9904376"/>
                     <atom elementType="Cu"
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                           xFract="0.11177537"
                           y3="2.84968"
                           yFract="0.32126286"
                           z3="15.20678"
                           zFract="0.57092889"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.09951739"
                           y3="0.64409"
                           yFract="0.07261243"
                           z3="14.80117"
                           zFract="0.55570052"/>
                     <atom elementType="Cu"
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                           xFract="0.97794603"
                           y3="4.60899"
                           yFract="0.51960126"
                           z3="0.00451"
                           zFract="0.00016933"/>
                     <atom elementType="Cu"
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                           xFract="0.34648043"
                           y3="4.99659"
                           yFract="0.56329791"
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                           zFract="0.55946809"/>
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                           xFract="0.34302104"
                           y3="7.33398"
                           yFract="0.82680701"
                           z3="14.87105"
                           zFract="0.55832412"/>
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                           xFract="0.26294446"
                           y3="6.60415"
                           yFract="0.74452855"
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                           zFract="0.46708643"/>
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                           xFract="0.25788283"
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                           yFract="0.50300758"
                           z3="12.64134"
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                           xFract="0.02115663"
                           y3="6.55232"
                           yFract="0.73868542"
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                     <atom elementType="Cu"
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                           xFract="0.99464578"
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                           yFract="0.50611685"
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                           zFract="0.47565105"/>
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                           xFract="0.40538488"
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                           yFract="0.91865003"
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                           zFract="0.39360085"/>
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                           xFract="0.40717967"
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                           yFract="0.66549578"
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                           yFract="0.67846949"
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                           xFract="0.0753838"
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                           xFract="0.06432678"
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                           xFract="0.31394388"
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                           xFract="0.96542197"
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                     <atomArray count="128" elementType="Cu"/>
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               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           y3="0.23156"
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                           y3="0.00607"
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                           z3="2.00824"
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                           xFract="0.0717692"
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                           yFract="0.33667168"
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                           xFract="0.3003823"
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                           yFract="0.09796686"
                           z3="2.01085"
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                           xFract="0.32349604"
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                           yFract="0.34419797"
                           z3="2.01319"
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                           xFract="0.23198505"
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                           yFract="0.28957038"
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                           xFract="0.21704462"
                           y3="0.19807"
                           yFract="0.02232971"
                           z3="26.45007"
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                           xFract="0.97989087"
                           y3="2.36446"
                           yFract="0.26656087"
                           z3="26.38053"
                           zFract="0.99044022"/>
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                           xFract="0.11156583"
                           y3="2.85435"
                           yFract="0.32178934"
                           z3="15.20424"
                           zFract="0.57083352"/>
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                           xFract="0.09927297"
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                           z3="14.8044"
                           zFract="0.55582178"/>
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                           xFract="0.97743717"
                           y3="4.61005"
                           yFract="0.51972076"
                           z3="26.62757"
                           zFract="0.99971518"/>
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                           xFract="0.34642129"
                           y3="4.99563"
                           yFract="0.56318969"
                           z3="14.90473"
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                           xFract="0.34324553"
                           y3="7.33386"
                           yFract="0.82679348"
                           z3="14.86189"
                           zFract="0.55798021"/>
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                           xFract="0.26288554"
                           y3="6.59605"
                           yFract="0.74361538"
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                           zFract="0.4672047"/>
                     <atom elementType="Cu"
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                           xFract="0.25779647"
                           y3="4.46593"
                           yFract="0.50347318"
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                           xFract="0.02144891"
                           y3="6.55266"
                           yFract="0.73872375"
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                           zFract="0.47078981"/>
                     <atom elementType="Cu"
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                           xFract="0.99351246"
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                           yFract="0.50692291"
                           z3="12.66189"
                           zFract="0.47538261"/>
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                           xFract="0.40564205"
                           y3="8.15157"
                           yFract="0.91897922"
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                           xFract="0.40730507"
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                           yFract="0.66454203"
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                           xFract="0.16421279"
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                           yFract="0.91784734"
                           z3="10.41817"
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                           yFract="0.67764313"
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                           xFract="0.08333355"
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                           xFract="0.25000044"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           yFract="0.92917285"
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="9.9940"
                           xFract="0.96272411"
                           y3="0.23092"
                           yFract="0.02603311"
                           z3="26.45768"
                           zFract="0.99333677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.0743"
                           xFract="0.36020793"
                           y3="0.66663"
                           yFract="0.07515351"
                           z3="14.85389"
                           zFract="0.55767985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.24078"
                           xFract="0.35401941"
                           y3="2.79682"
                           yFract="0.31530361"
                           z3="14.84824"
                           zFract="0.55746773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.86591"
                           xFract="0.24305095"
                           y3="2.38411"
                           yFract="0.26877614"
                           z3="12.82229"
                           zFract="0.48140472"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.70272"
                           xFract="0.2630885"
                           y3="0.01393"
                           yFract="0.00157042"
                           z3="12.79187"
                           zFract="0.48026262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3442"
                           xFract="0.00268046"
                           y3="2.28067"
                           yFract="0.25711468"
                           z3="12.83021"
                           zFract="0.48170208"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30115"
                           xFract="0.01759597"
                           y3="8.8697"
                           yFract="0.99993866"
                           z3="12.65993"
                           zFract="0.47530902"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31266"
                           xFract="0.41038599"
                           y3="3.6534"
                           yFract="0.41187142"
                           z3="10.44105"
                           zFract="0.39200258"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.05136"
                           xFract="0.40923069"
                           y3="1.48926"
                           yFract="0.16789391"
                           z3="10.49134"
                           zFract="0.39389069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92645"
                           xFract="0.1732698"
                           y3="3.72692"
                           yFract="0.4201598"
                           z3="10.4768"
                           zFract="0.39334479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49332"
                           xFract="0.15518552"
                           y3="1.56549"
                           yFract="0.17648781"
                           z3="10.6517"
                           zFract="0.3999113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49752"
                           xFract="0.42495813"
                           y3="3.71507"
                           yFract="0.41882387"
                           z3="4.16665"
                           zFract="0.15643422"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09463"
                           xFract="0.40670966"
                           y3="1.60893"
                           yFract="0.18138509"
                           z3="4.13213"
                           zFract="0.15513819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96524"
                           xFract="0.17754794"
                           y3="3.71821"
                           yFract="0.41917787"
                           z3="4.12459"
                           zFract="0.15485511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57246"
                           xFract="0.1583424"
                           y3="1.64656"
                           yFract="0.18562736"
                           z3="4.1963"
                           zFract="0.15754742"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16371"
                           xFract="0.07155186"
                           y3="0.74624"
                           yFract="0.08412846"
                           z3="2.00547"
                           zFract="0.0752941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45555"
                           xFract="0.07116362"
                           y3="2.99066"
                           yFract="0.33715645"
                           z3="1.9320"
                           zFract="0.07253571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58602"
                           xFract="0.30050012"
                           y3="0.88015"
                           yFract="0.099225"
                           z3="2.00393"
                           zFract="0.07523628"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.06893"
                           xFract="0.32279012"
                           y3="3.05319"
                           yFract="0.34420586"
                           z3="2.00869"
                           zFract="0.07541499"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85918"
                           xFract="0.23300914"
                           y3="2.5506"
                           yFract="0.28754564"
                           z3="26.4528"
                           zFract="0.99315355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.34263"
                           xFract="0.21713067"
                           y3="0.20555"
                           yFract="0.02317298"
                           z3="26.45148"
                           zFract="0.993104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.4064"
                           xFract="0.98060234"
                           y3="2.3601"
                           yFract="0.26606934"
                           z3="26.38106"
                           zFract="0.99046012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79042"
                           xFract="0.11129678"
                           y3="2.85869"
                           yFract="0.32227862"
                           z3="15.2009"
                           zFract="0.57070812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38022"
                           xFract="0.09903905"
                           y3="0.63361"
                           yFract="0.07143095"
                           z3="14.80768"
                           zFract="0.55594493"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.6683"
                           xFract="0.9769043"
                           y3="4.61138"
                           yFract="0.5198707"
                           z3="26.61566"
                           zFract="0.99926803"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.43162"
                           xFract="0.34637787"
                           y3="4.99498"
                           yFract="0.56311641"
                           z3="14.90722"
                           zFract="0.5596821"/>
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                           id="a35"
                           x3="7.75251"
                           xFract="0.34352162"
                           y3="7.3335"
                           yFract="0.82675289"
                           z3="14.85225"
                           zFract="0.55761828"/>
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                           xFract="0.26276845"
                           y3="6.58893"
                           yFract="0.7428127"
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                           zFract="0.46735525"/>
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                           xFract="0.25772126"
                           y3="4.46962"
                           yFract="0.50388918"
                           z3="12.63429"
                           zFract="0.47434638"/>
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                           x3="4.0056"
                           xFract="0.02165401"
                           y3="6.55375"
                           yFract="0.73884663"
                           z3="12.53206"
                           zFract="0.47050822"/>
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                           x3="12.76586"
                           xFract="0.99255206"
                           y3="4.50276"
                           yFract="0.50762526"
                           z3="12.65476"
                           zFract="0.47511492"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.40592796"
                           y3="8.1545"
                           yFract="0.91930953"
                           z3="10.47086"
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                           xFract="0.40752843"
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                           yFract="0.66360519"
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                           xFract="0.16457738"
                           y3="8.13669"
                           yFract="0.9173017"
                           z3="10.42451"
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                           x3="5.16217"
                           xFract="0.16563415"
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                           yFract="0.67672433"
                           z3="10.3673"
                           zFract="0.38923369"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.91061"
                           xFract="0.40561844"
                           y3="8.23776"
                           yFract="0.92869597"
                           z3="4.20521"
                           zFract="0.15788194"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.61128"
                           xFract="0.40403869"
                           y3="6.01528"
                           yFract="0.67814143"
                           z3="4.10715"
                           zFract="0.15420034"/>
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                           x3="6.42813"
                           xFract="0.16833459"
                           y3="8.14751"
                           yFract="0.91852151"
                           z3="4.23718"
                           zFract="0.15908223"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.11253"
                           xFract="0.16590478"
                           y3="5.91193"
                           yFract="0.66649011"
                           z3="4.20052"
                           zFract="0.15770585"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.79409"
                           xFract="0.07494082"
                           y3="5.24207"
                           yFract="0.59097246"
                           z3="2.06147"
                           zFract="0.07739658"/>
                     <atom elementType="Cu"
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                           x3="5.01233"
                           xFract="0.0635862"
                           y3="7.55356"
                           yFract="0.85156168"
                           z3="2.20491"
                           zFract="0.08278194"/>
                     <atom elementType="Cu"
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                           x3="6.35289"
                           xFract="0.31525278"
                           y3="5.41079"
                           yFract="0.60999336"
                           z3="2.04282"
                           zFract="0.07669638"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.61478"
                           xFract="0.31659759"
                           y3="7.57259"
                           yFract="0.85370706"
                           z3="2.07967"
                           zFract="0.07807989"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.16219"
                           xFract="0.21686022"
                           y3="6.82602"
                           yFract="0.76954139"
                           z3="0.0309"
                           zFract="0.00116012"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="4.95165"
                           xFract="0.21473137"
                           y3="4.76707"
                           yFract="0.53742264"
                           z3="26.57957"
                           zFract="0.99791305"/>
                     <atom elementType="Cu"
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                           x3="13.87325"
                           xFract="0.96497197"
                           y3="6.9101"
                           yFract="0.77902027"
                           z3="0.13083"
                           zFract="0.00491193"/>
                     <atom elementType="Cu"
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                           x3="5.30155"
                           xFract="0.11252982"
                           y3="7.18622"
                           yFract="0.81014907"
                           z3="14.68259"
                           zFract="0.55124851"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.87486"
                           xFract="0.09448525"
                           y3="5.03524"
                           yFract="0.56765518"
                           z3="14.90158"
                           zFract="0.55947035"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.90627"
                           xFract="0.46124598"
                           y3="0.31518"
                           yFract="0.03553228"
                           z3="26.59448"
                           zFract="0.99847284"/>
                     <atom elementType="Cu"
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                           x3="9.14319"
                           xFract="0.86415432"
                           y3="0.50595"
                           yFract="0.05703902"
                           z3="14.80312"
                           zFract="0.55577373"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.37491"
                           xFract="0.84799646"
                           y3="2.9260"
                           yFract="0.32986691"
                           z3="14.87274"
                           zFract="0.55838757"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="9.14065"
                           xFract="0.75656431"
                           y3="2.41025"
                           yFract="0.27172307"
                           z3="12.6892"
                           zFract="0.47640795"/>
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                           id="a69"
                           x3="7.91142"
                           xFract="0.76654832"
                           y3="0.10404"
                           yFract="0.0117291"
                           z3="12.67714"
                           zFract="0.47595516"/>
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                           id="a70"
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                           xFract="0.5066556"
                           y3="2.23286"
                           yFract="0.25172475"
                           z3="12.51534"
                           zFract="0.46988048"/>
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                           id="a71"
                           x3="5.19521"
                           xFract="0.50508518"
                           y3="0.03791"
                           yFract="0.00427384"
                           z3="12.61343"
                           zFract="0.47356321"/>
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                           id="a72"
                           x3="11.46193"
                           xFract="0.91485504"
                           y3="3.62267"
                           yFract="0.40840702"
                           z3="10.61024"
                           zFract="0.39835471"/>
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                           id="a73"
                           x3="10.21448"
                           xFract="0.90852282"
                           y3="1.57436"
                           yFract="0.17748779"
                           z3="10.53169"
                           zFract="0.3954056"/>
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                           id="a74"
                           x3="8.87522"
                           xFract="0.65828921"
                           y3="3.69396"
                           yFract="0.41644401"
                           z3="10.54276"
                           zFract="0.39582122"/>
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                           id="a75"
                           x3="7.64597"
                           xFract="0.6612072"
                           y3="1.51307"
                           yFract="0.17057817"
                           z3="10.44889"
                           zFract="0.39229693"/>
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                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a78"
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                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a79"
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                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a82"
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="5.12124"
                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a84"
                           x3="11.65655"
                           xFract="0.92052409"
                           y3="3.85919"
                           yFract="0.43507145"
                           z3="4.05179"
                           zFract="0.15212188"/>
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                           x3="10.22312"
                           xFract="0.9106369"
                           y3="1.55182"
                           yFract="0.17494671"
                           z3="4.07193"
                           zFract="0.15287802"/>
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                           id="a86"
                           x3="9.08651"
                           xFract="0.67942363"
                           y3="3.68499"
                           yFract="0.41543276"
                           z3="4.2264"
                           zFract="0.1586775"/>
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                           x3="7.63237"
                           xFract="0.65578255"
                           y3="1.58575"
                           yFract="0.17877186"
                           z3="4.20984"
                           zFract="0.15805577"/>
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                           x3="6.27486"
                           xFract="0.5640615"
                           y3="0.86165"
                           yFract="0.09713938"
                           z3="2.14061"
                           zFract="0.08036784"/>
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                           id="a89"
                           x3="7.69708"
                           xFract="0.57499509"
                           y3="3.13104"
                           yFract="0.35298239"
                           z3="1.78606"
                           zFract="0.06705649"/>
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                           id="a90"
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                           xFract="0.82218836"
                           y3="0.72832"
                           yFract="0.08210822"
                           z3="2.04441"
                           zFract="0.07675607"/>
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                           x3="10.18242"
                           xFract="0.8288672"
                           y3="2.93196"
                           yFract="0.33053882"
                           z3="1.92027"
                           zFract="0.07209532"/>
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                           x3="8.82444"
                           xFract="0.73176951"
                           y3="2.30243"
                           yFract="0.25956783"
                           z3="26.42284"
                           zFract="0.99202873"/>
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                           id="a93"
                           x3="7.47289"
                           xFract="0.71816147"
                           y3="0.20289"
                           yFract="0.0228731"
                           z3="26.60869"
                           zFract="0.99900635"/>
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                           x3="6.37534"
                           xFract="0.48333578"
                           y3="2.4678"
                           yFract="0.27821106"
                           z3="26.49527"
                           zFract="0.99474806"/>
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                           id="a95"
                           x3="7.80413"
                           xFract="0.59655966"
                           y3="2.93389"
                           yFract="0.3307564"
                           z3="14.83447"
                           zFract="0.55695074"/>
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                           id="a96"
                           x3="6.63431"
                           xFract="0.60796083"
                           y3="0.70544"
                           yFract="0.07952881"
                           z3="14.6859"
                           zFract="0.55137278"/>
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                           x3="7.52057"
                           xFract="0.47339111"
                           y3="4.62782"
                           yFract="0.52172409"
                           z3="26.45065"
                           zFract="0.99307283"/>
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                           id="a98"
                           x3="11.67448"
                           xFract="0.85318128"
                           y3="5.08494"
                           yFract="0.57325818"
                           z3="14.82453"
                           zFract="0.55657755"/>
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                           id="a99"
                           x3="12.95116"
                           xFract="0.85968531"
                           y3="7.18083"
                           yFract="0.80954142"
                           z3="14.67216"
                           zFract="0.55085692"/>
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                           id="a100"
                           x3="11.73589"
                           xFract="0.77511721"
                           y3="6.5762"
                           yFract="0.74137757"
                           z3="12.49066"
                           zFract="0.46895389"/>
                     <atom elementType="Cu"
                           id="a101"
                           x3="10.30072"
                           xFract="0.75433157"
                           y3="4.45916"
                           yFract="0.50270995"
                           z3="12.71501"
                           zFract="0.47737697"/>
                     <atom elementType="Cu"
                           id="a102"
                           x3="9.00833"
                           xFract="0.5070754"
                           y3="6.60712"
                           yFract="0.74486338"
                           z3="12.47442"
                           zFract="0.46834417"/>
                     <atom elementType="Cu"
                           id="a103"
                           x3="7.7376"
                           xFract="0.50245778"
                           y3="4.48807"
                           yFract="0.50596916"
                           z3="12.53453"
                           zFract="0.47060096"/>
                     <atom elementType="Cu"
                           id="a104"
                           x3="14.12589"
                           xFract="0.92238438"
                           y3="8.10321"
                           yFract="0.91352728"
                           z3="10.43869"
                           zFract="0.39191398"/>
                     <atom elementType="Cu"
                           id="a105"
                           x3="12.89154"
                           xFract="0.92801968"
                           y3="5.86528"
                           yFract="0.66123096"
                           z3="10.4012"
                           zFract="0.39050644"/>
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                           id="a106"
                           x3="11.42826"
                           xFract="0.65847889"
                           y3="8.11259"
                           yFract="0.91458475"
                           z3="10.53991"
                           zFract="0.39571422"/>
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                           id="a107"
                           x3="10.15285"
                           xFract="0.6650985"
                           y3="5.78608"
                           yFract="0.65230223"
                           z3="10.46556"
                           zFract="0.3929228"/>
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                           id="a108"
                           x3="8.96217"
                           xFract="0.58333365"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="10.24248"
                           xFract="0.58333376"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="11.52279"
                           xFract="0.83333376"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.83333289"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           x3="11.52279"
                           xFract="0.75000065"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="10.24248"
                           xFract="0.75000054"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="8.96217"
                           xFract="0.50000054"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="7.68186"
                           xFract="0.50000043"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="13.97784"
                           xFract="0.89709251"
                           y3="8.29547"
                           yFract="0.93520199"
                           z3="4.19296"
                           zFract="0.15742202"/>
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                           x3="12.84091"
                           xFract="0.91170707"
                           y3="6.06698"
                           yFract="0.6839699"
                           z3="4.19643"
                           zFract="0.1575523"/>
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                           x3="11.46659"
                           xFract="0.65182628"
                           y3="8.2970"
                           yFract="0.93537448"
                           z3="4.18909"
                           zFract="0.15727672"/>
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                           x3="10.27023"
                           xFract="0.6582908"
                           y3="6.11016"
                           yFract="0.68883786"
                           z3="4.16956"
                           zFract="0.15654348"/>
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                           x3="8.91742"
                           xFract="0.5742336"
                           y3="5.25824"
                           yFract="0.59279541"
                           z3="2.04709"
                           zFract="0.07685669"/>
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                           x3="10.08595"
                           xFract="0.55664916"
                           y3="7.59415"
                           yFract="0.85613765"
                           z3="1.9087"
                           zFract="0.07166093"/>
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                           x3="11.39521"
                           xFract="0.81403581"
                           y3="5.29569"
                           yFract="0.59701739"
                           z3="2.04608"
                           zFract="0.07681877"/>
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                           x3="12.55765"
                           xFract="0.8044659"
                           y3="7.47887"
                           yFract="0.84314139"
                           z3="2.04543"
                           zFract="0.07679437"/>
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                           id="a124"
                           x3="11.28396"
                           xFract="0.71289425"
                           y3="6.8973"
                           yFract="0.77757725"
                           z3="26.60008"
                           zFract="0.99868309"/>
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                           x3="10.12082"
                           xFract="0.72428302"
                           y3="4.68064"
                           yFract="0.52767883"
                           z3="26.53373"
                           zFract="0.99619202"/>
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                           xFract="0.47589814"
                           y3="6.87916"
                           yFract="0.77553221"
                           z3="26.58626"
                           zFract="0.99816423"/>
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                           xFract="0.60923868"
                           y3="7.20893"
                           yFract="0.81270931"
                           z3="14.61347"
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                           x3="8.9982"
                           xFract="0.58796012"
                           y3="5.15464"
                           yFract="0.58111591"
                           z3="14.73124"
                           zFract="0.55307504"/>
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                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s4;s4s5;;;s8;s8s9;s5s6s9s10;;s10s11s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s23s24;s23s24s25;s20s21s22s25s26;;;s1;s2s3s4;s5s6s31;s30;s3;s34;s7;s4s8s10s34s36;s7s36s37;;;s8s36s40;s7s36s40s41;s8s10s36s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s7s34s35s36s38;s3s31s34s63;s28s29;;;s67;s66s68;s4s8s9s37s68s69;s2s5s9s70;s39;s68s72;s8s41s68s72s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80;s20s80s84s85;s20s21s80s81s82s85s86;s21s27s87;s27s58;s85s87s88s89;s85s86s89s90;s1s30;s1s65s92;s28s65s92s93;s3s34s67s68;s2s3s66s69s70s71s95;s61s92s94;s39s67;s98;s39s99;s39s67s68s72s98s100;s36s40s41s101;s8s36s37s41s68s70s74s101s102;;s39s72s100s104;s40s100s105;s41s72s74s100s101s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s53s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s112s113s114s117s118;s53s58s59s89s91s119;s52s59s120;s84s91s119s120s121;s62s117s118s121s122;s33;s30s33s97s124;s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="9.99609"
                           xFract="0.96299919"
                           y3="0.22966"
                           yFract="0.02589106"
                           z3="26.45609"
                           zFract="0.99327708"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.08477"
                           xFract="0.36141673"
                           y3="0.66332"
                           yFract="0.07478035"
                           z3="14.8478"
                           zFract="0.55745121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.24577"
                           xFract="0.3540658"
                           y3="2.80464"
                           yFract="0.31618521"
                           z3="14.85252"
                           zFract="0.55762842"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.86486"
                           xFract="0.24362936"
                           y3="2.37203"
                           yFract="0.26741429"
                           z3="12.82097"
                           zFract="0.48135517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.69802"
                           xFract="0.26302984"
                           y3="0.00683"
                           yFract="0.00076999"
                           z3="12.78986"
                           zFract="0.48018716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33856"
                           xFract="0.00223748"
                           y3="2.27876"
                           yFract="0.25689936"
                           z3="12.82855"
                           zFract="0.48163975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30752"
                           xFract="0.01858372"
                           y3="8.86321"
                           yFract="0.999207"
                           z3="12.6535"
                           zFract="0.47506761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.31273"
                           xFract="0.41125131"
                           y3="3.63817"
                           yFract="0.41015444"
                           z3="10.44249"
                           zFract="0.39205665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.04783"
                           xFract="0.40928682"
                           y3="1.48215"
                           yFract="0.16709236"
                           z3="10.49183"
                           zFract="0.39390909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.93213"
                           xFract="0.17376911"
                           y3="3.7279"
                           yFract="0.42027028"
                           z3="10.47386"
                           zFract="0.39323441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49006"
                           xFract="0.15535144"
                           y3="1.5569"
                           yFract="0.17551941"
                           z3="10.64269"
                           zFract="0.39957303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49779"
                           xFract="0.42428891"
                           y3="3.72741"
                           yFract="0.42021504"
                           z3="4.16982"
                           zFract="0.15655324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09615"
                           xFract="0.40664781"
                           y3="1.61266"
                           yFract="0.18180559"
                           z3="4.13457"
                           zFract="0.1552298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.95609"
                           xFract="0.17564843"
                           y3="3.73606"
                           yFract="0.42119021"
                           z3="4.1173"
                           zFract="0.15458141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56696"
                           xFract="0.15718198"
                           y3="1.65762"
                           yFract="0.18687423"
                           z3="4.19575"
                           zFract="0.15752677"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.16288"
                           xFract="0.07105933"
                           y3="0.75354"
                           yFract="0.08495144"
                           z3="2.0027"
                           zFract="0.0751901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.45189"
                           xFract="0.07053741"
                           y3="2.99543"
                           yFract="0.3376942"
                           z3="1.93216"
                           zFract="0.07254172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59467"
                           xFract="0.30072515"
                           y3="0.89114"
                           yFract="0.10046398"
                           z3="1.99731"
                           zFract="0.07498773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.06214"
                           xFract="0.32211423"
                           y3="3.05342"
                           yFract="0.34423179"
                           z3="2.00407"
                           zFract="0.07524153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85864"
                           xFract="0.23397217"
                           y3="2.53258"
                           yFract="0.28551413"
                           z3="26.45091"
                           zFract="0.9930826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.34799"
                           xFract="0.21725433"
                           y3="0.21264"
                           yFract="0.02397228"
                           z3="26.45328"
                           zFract="0.99317158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.41107"
                           xFract="0.98127869"
                           y3="2.35619"
                           yFract="0.26562854"
                           z3="26.38204"
                           zFract="0.99049692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78941"
                           xFract="0.11097326"
                           y3="2.86268"
                           yFract="0.32272843"
                           z3="15.19675"
                           zFract="0.57055232"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37532"
                           xFract="0.09881826"
                           y3="0.62904"
                           yFract="0.07091575"
                           z3="14.8110"
                           zFract="0.55606958"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.66355"
                           xFract="0.97635486"
                           y3="4.6129"
                           yFract="0.52004206"
                           z3="26.60396"
                           zFract="0.99882876"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.43112"
                           xFract="0.34634541"
                           y3="4.99469"
                           yFract="0.56308371"
                           z3="14.90901"
                           zFract="0.5597493"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.7555"
                           xFract="0.34384623"
                           y3="7.33292"
                           yFract="0.82668751"
                           z3="14.84218"
                           zFract="0.55724021"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.49029"
                           xFract="0.2626045"
                           y3="6.58278"
                           yFract="0.74211937"
                           z3="12.45297"
                           zFract="0.46753884"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.22145"
                           xFract="0.25766183"
                           y3="4.47277"
                           yFract="0.5042443"
                           z3="12.63112"
                           zFract="0.47422737"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="4.00786"
                           xFract="0.02177094"
                           y3="6.55559"
                           yFract="0.73905407"
                           z3="12.52491"
                           zFract="0.47023978"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.76092"
                           xFract="0.99178002"
                           y3="4.5079"
                           yFract="0.50820473"
                           z3="12.64767"
                           zFract="0.47484873"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.8706"
                           xFract="0.40624473"
                           y3="8.15735"
                           yFract="0.91963083"
                           z3="10.46502"
                           zFract="0.39290252"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.57119"
                           xFract="0.40785099"
                           y3="5.87821"
                           yFract="0.66268864"
                           z3="10.42002"
                           zFract="0.39121302"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.38451"
                           xFract="0.16491179"
                           y3="8.13268"
                           yFract="0.91684963"
                           z3="10.43116"
                           zFract="0.39163127"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.16689"
                           xFract="0.16659609"
                           y3="5.99382"
                           yFract="0.6757221"
                           z3="10.37561"
                           zFract="0.38954568"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.40558425"
                           y3="8.23369"
                           yFract="0.92823714"
                           z3="4.20075"
                           zFract="0.15771449"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.61504"
                           xFract="0.40392722"
                           y3="6.02377"
                           yFract="0.67909856"
                           z3="4.1030"
                           zFract="0.15404453"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.42086"
                           xFract="0.16747317"
                           y3="8.1502"
                           yFract="0.91882477"
                           z3="4.23227"
                           zFract="0.15889789"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.11114"
                           xFract="0.16512252"
                           y3="5.9234"
                           yFract="0.6677832"
                           z3="4.20558"
                           zFract="0.15789583"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.7920"
                           xFract="0.07464376"
                           y3="5.24372"
                           yFract="0.59115848"
                           z3="2.06197"
                           zFract="0.07741535"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="5.00847"
                           xFract="0.06327472"
                           y3="7.5524"
                           yFract="0.85143091"
                           z3="2.20613"
                           zFract="0.08282775"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.35872"
                           xFract="0.31596008"
                           y3="5.40834"
                           yFract="0.60971715"
                           z3="2.04684"
                           zFract="0.07684731"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.60492"
                           xFract="0.31544159"
                           y3="7.57602"
                           yFract="0.85409374"
                           z3="2.08351"
                           zFract="0.07822406"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.1550"
                           xFract="0.21613062"
                           y3="6.82651"
                           yFract="0.76959663"
                           z3="0.02958"
                           zFract="0.00111056"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="4.95528"
                           xFract="0.21494768"
                           y3="4.76952"
                           yFract="0.53769884"
                           z3="26.58377"
                           zFract="0.99807074"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="13.86416"
                           xFract="0.96480036"
                           y3="6.8974"
                           yFract="0.77758852"
                           z3="0.12907"
                           zFract="0.00484585"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.29719"
                           xFract="0.11206468"
                           y3="7.18692"
                           yFract="0.81022798"
                           z3="14.68407"
                           zFract="0.55130407"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.87841"
                           xFract="0.09456747"
                           y3="5.03993"
                           yFract="0.56818391"
                           z3="14.89785"
                           zFract="0.5593303"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.90859"
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                           zFract="0.9932339"/>
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                           xFract="0.36257788"
                           y3="0.65966"
                           yFract="0.07436774"
                           z3="14.8415"
                           zFract="0.55721468"/>
                     <atom elementType="Cu"
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                           xFract="0.35412092"
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                           yFract="0.31710401"
                           z3="14.85642"
                           zFract="0.55777484"/>
                     <atom elementType="Cu"
                           id="a4"
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                           xFract="0.24423055"
                           y3="2.35965"
                           yFract="0.26601861"
                           z3="12.81926"
                           zFract="0.48129097"/>
                     <atom elementType="Cu"
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                           xFract="0.2629703"
                           y3="8.87008"
                           yFract="0.9999815"
                           z3="12.78733"
                           zFract="0.48009217"/>
                     <atom elementType="Cu"
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                           xFract="0.00187963"
                           y3="2.2765"
                           yFract="0.25664457"
                           z3="12.82672"
                           zFract="0.48157105"/>
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                           xFract="0.01952314"
                           y3="8.85685"
                           yFract="0.99848999"
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                           zFract="0.47481869"/>
                     <atom elementType="Cu"
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                           xFract="0.41215119"
                           y3="3.62373"
                           yFract="0.40852652"
                           z3="10.44407"
                           zFract="0.39211597"/>
                     <atom elementType="Cu"
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                           xFract="0.40935682"
                           y3="1.47495"
                           yFract="0.16628065"
                           z3="10.49247"
                           zFract="0.39393311"/>
                     <atom elementType="Cu"
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                           xFract="0.1741607"
                           y3="3.72873"
                           yFract="0.42036385"
                           z3="10.47143"
                           zFract="0.39314318"/>
                     <atom elementType="Cu"
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                           xFract="0.15559233"
                           y3="1.54795"
                           yFract="0.17451042"
                           z3="10.63375"
                           zFract="0.39923738"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
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                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000011"
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                           yFract="0.24999988"
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                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.42358802"
                           y3="3.7400"
                           yFract="0.42163439"
                           z3="4.17232"
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                           xFract="0.40660555"
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                           xFract="0.1736883"
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                           yFract="0.42321834"
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                           zFract="0.15431935"/>
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                           xFract="0.15604651"
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                     <atom elementType="Cu"
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                           xFract="0.07051914"
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                           yFract="0.08582289"
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                           yFract="0.33828494"
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                           yFract="0.10167589"
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                           xFract="0.3214692"
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                           zFract="0.07506395"/>
                     <atom elementType="Cu"
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                           xFract="0.23486626"
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                           yFract="0.28349163"
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                     <atom elementType="Cu"
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                           xFract="0.2174159"
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                           zFract="0.99325342"/>
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                           yFract="0.2652396"
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                           yFract="0.52023033"
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                           yFract="0.56309611"
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                           xFract="0.02179986"
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
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                           xFract="0.17168548"
                           y3="3.77207"
                           yFract="0.42524985"
                           z3="4.10367"
                           zFract="0.15406968"/>
                     <atom elementType="Cu"
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                           xFract="0.15494783"
                           y3="1.67699"
                           yFract="0.18905793"
                           z3="4.19347"
                           zFract="0.15744116"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.06993143"
                           y3="0.76941"
                           yFract="0.08674057"
                           z3="1.99726"
                           zFract="0.07498586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.44467"
                           xFract="0.0692147"
                           y3="3.00639"
                           yFract="0.33892979"
                           z3="1.93268"
                           zFract="0.07256124"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.30147052"
                           y3="0.91235"
                           yFract="0.10285512"
                           z3="1.98512"
                           zFract="0.07453007"/>
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                           id="a27"
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                           xFract="0.32085559"
                           y3="3.05441"
                           yFract="0.3443434"
                           z3="1.99456"
                           zFract="0.07488449"/>
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                           id="a28"
                           x3="3.8556"
                           xFract="0.23568771"
                           y3="2.49688"
                           yFract="0.28148943"
                           z3="26.4482"
                           zFract="0.99298085"/>
                     <atom elementType="Cu"
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                           xFract="0.21762112"
                           y3="0.22548"
                           yFract="0.02541982"
                           z3="26.45799"
                           zFract="0.99334841"/>
                     <atom elementType="Cu"
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                           x3="11.41995"
                           xFract="0.98250642"
                           y3="2.34979"
                           yFract="0.26490703"
                           z3="26.3854"
                           zFract="0.99062306"/>
                     <atom elementType="Cu"
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                           x3="2.78535"
                           xFract="0.1101885"
                           y3="2.86957"
                           yFract="0.32350519"
                           z3="15.18598"
                           zFract="0.57014796"/>
                     <atom elementType="Cu"
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                           xFract="0.09843627"
                           y3="0.62125"
                           yFract="0.07003753"
                           z3="14.81762"
                           zFract="0.55631812"/>
                     <atom elementType="Cu"
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                           x3="12.65387"
                           xFract="0.97521644"
                           y3="4.61633"
                           yFract="0.52042874"
                           z3="26.58139"
                           zFract="0.99798138"/>
                     <atom elementType="Cu"
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                           x3="6.43109"
                           xFract="0.34630471"
                           y3="4.99536"
                           yFract="0.56315925"
                           z3="14.91053"
                           zFract="0.55980637"/>
                     <atom elementType="Cu"
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                           xFract="0.34462444"
                           y3="7.3311"
                           yFract="0.82648233"
                           z3="14.82079"
                           zFract="0.55643714"/>
                     <atom elementType="Cu"
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                           xFract="0.26217617"
                           y3="6.57337"
                           yFract="0.74105852"
                           z3="12.46534"
                           zFract="0.46800326"/>
                     <atom elementType="Cu"
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                           x3="5.2233"
                           xFract="0.25759838"
                           y3="4.4771"
                           yFract="0.50473244"
                           z3="12.62555"
                           zFract="0.47401825"/>
                     <atom elementType="Cu"
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                           x3="4.01097"
                           xFract="0.02174426"
                           y3="6.56145"
                           yFract="0.7397147"
                           z3="12.51176"
                           zFract="0.46974607"/>
                     <atom elementType="Cu"
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                           xFract="0.99084901"
                           y3="4.51444"
                           yFract="0.50894202"
                           z3="12.6336"
                           zFract="0.47432048"/>
                     <atom elementType="Cu"
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                           xFract="0.40697244"
                           y3="8.16254"
                           yFract="0.92021594"
                           z3="10.45457"
                           zFract="0.39251018"/>
                     <atom elementType="Cu"
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                           xFract="0.40880113"
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                           yFract="0.66091529"
                           z3="10.4341"
                           zFract="0.39174165"/>
                     <atom elementType="Cu"
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                           xFract="0.1655023"
                           y3="8.12695"
                           yFract="0.91620365"
                           z3="10.44518"
                           zFract="0.39215764"/>
                     <atom elementType="Cu"
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                           xFract="0.16847038"
                           y3="5.97401"
                           yFract="0.67348879"
                           z3="10.39288"
                           zFract="0.39019407"/>
                     <atom elementType="Cu"
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                           xFract="0.08333344"
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                           yFract="0.58333344"
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                           xFract="0.08333355"
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                           z3="8.36295"
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                           xFract="0.33333355"
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                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
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                     <atom elementType="Cu"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           zFract="0.23548614"/>
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
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                           xFract="0.40556139"
                           y3="8.22644"
                           yFract="0.9274198"
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                           xFract="0.40404918"
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                           xFract="0.16550147"
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                           yFract="0.91965564"
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                           zFract="0.15851231"/>
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                           xFract="0.16354516"
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                           yFract="0.67040094"
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                           xFract="0.07390673"
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                           xFract="0.06275208"
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                           yFract="0.85094727"
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                           xFract="0.31743494"
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                           yFract="0.60889192"
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                           yFract="0.53793897"
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                           yFract="0.03350753"
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                           xFract="0.66175902"
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                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a118 a123" order="S"/>
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                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.00585"
                           xFract="0.96437541"
                           y3="0.22215"
                           yFract="0.02504441"
                           z3="26.45397"
                           zFract="0.99319748"/>
                     <atom elementType="Cu"
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                           x3="4.11193"
                           xFract="0.36473019"
                           y3="0.65158"
                           yFract="0.07345683"
                           z3="14.82838"
                           zFract="0.5567221"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.2622"
                           xFract="0.35424717"
                           y3="2.82988"
                           yFract="0.31903068"
                           z3="14.86303"
                           zFract="0.55802301"/>
                     <atom elementType="Cu"
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                           x3="3.86206"
                           xFract="0.24547938"
                           y3="2.33436"
                           yFract="0.2631675"
                           z3="12.81472"
                           zFract="0.48112051"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.80557"
                           xFract="0.26285431"
                           y3="8.85648"
                           yFract="0.99844828"
                           z3="12.78074"
                           zFract="0.47984476"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32591"
                           xFract="0.00144661"
                           y3="2.27088"
                           yFract="0.25601099"
                           z3="12.8225"
                           zFract="0.48141261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32394"
                           xFract="0.02123417"
                           y3="8.84463"
                           yFract="0.99711235"
                           z3="12.63324"
                           zFract="0.47430696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.3179"
                           xFract="0.41406154"
                           y3="3.59727"
                           yFract="0.40554352"
                           z3="10.44764"
                           zFract="0.39225"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.03788"
                           xFract="0.409538"
                           y3="1.46046"
                           yFract="0.1646471"
                           z3="10.49415"
                           zFract="0.39399619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94196"
                           xFract="0.174624"
                           y3="3.72976"
                           yFract="0.42047997"
                           z3="10.46814"
                           zFract="0.39301966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48363"
                           xFract="0.15628168"
                           y3="1.52926"
                           yFract="0.17240337"
                           z3="10.61612"
                           zFract="0.39857547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49739"
                           xFract="0.42209039"
                           y3="3.76572"
                           yFract="0.42453398"
                           z3="4.17538"
                           zFract="0.15676199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09974"
                           xFract="0.40654737"
                           y3="1.62066"
                           yFract="0.18270749"
                           z3="4.14266"
                           zFract="0.15553354"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.92583"
                           xFract="0.16965356"
                           y3="3.7900"
                           yFract="0.42727122"
                           z3="4.0974"
                           zFract="0.15383428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54923"
                           xFract="0.1538935"
                           y3="1.68525"
                           yFract="0.18998913"
                           z3="4.19172"
                           zFract="0.15737546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.15892"
                           xFract="0.06929563"
                           y3="0.77797"
                           yFract="0.08770559"
                           z3="1.99466"
                           zFract="0.07488824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.4411"
                           xFract="0.06851667"
                           y3="3.01259"
                           yFract="0.33962876"
                           z3="1.93299"
                           zFract="0.07257288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62556"
                           xFract="0.30197388"
                           y3="0.92249"
                           yFract="0.10399827"
                           z3="1.97962"
                           zFract="0.07432357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.04432"
                           xFract="0.32027521"
                           y3="3.05518"
                           yFract="0.3444302"
                           z3="1.98975"
                           zFract="0.0747039"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85313"
                           xFract="0.23643188"
                           y3="2.4794"
                           yFract="0.2795188"
                           z3="26.44736"
                           zFract="0.99294931"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.36497"
                           xFract="0.21787045"
                           y3="0.23112"
                           yFract="0.02605565"
                           z3="26.46087"
                           zFract="0.99345654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.42412"
                           xFract="0.98305109"
                           y3="2.34735"
                           yFract="0.26463195"
                           z3="26.38776"
                           zFract="0.99071167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78238"
                           xFract="0.10973506"
                           y3="2.87247"
                           yFract="0.32383212"
                           z3="15.17936"
                           zFract="0.56989942"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36348"
                           xFract="0.0982829"
                           y3="0.61803"
                           yFract="0.06967452"
                           z3="14.82086"
                           zFract="0.55643976"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.64897"
                           xFract="0.97463714"
                           y3="4.61812"
                           yFract="0.52063054"
                           z3="26.57057"
                           zFract="0.99757515"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.43156"
                           xFract="0.34629141"
                           y3="4.99641"
                           yFract="0.56327762"
                           z3="14.91029"
                           zFract="0.55979736"/>
                     <atom elementType="Cu"
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                           xFract="0.34507161"
                           y3="7.32987"
                           yFract="0.82634366"
                           z3="14.80951"
                           zFract="0.55601364"/>
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                           xFract="0.26193219"
                           y3="6.57006"
                           yFract="0.74068536"
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                           xFract="0.25759833"
                           y3="4.47814"
                           yFract="0.50484969"
                           z3="12.62315"
                           zFract="0.47392814"/>
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                           xFract="0.02160486"
                           y3="6.56543"
                           yFract="0.74016339"
                           z3="12.50582"
                           zFract="0.46952306"/>
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                           xFract="0.99070408"
                           y3="4.51566"
                           yFract="0.50907956"
                           z3="12.6266"
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                           xFract="0.40738598"
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                           yFract="0.92046283"
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                           xFract="0.1657653"
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                           yFract="0.91599396"
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                           yFract="0.83333332"
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                           xFract="0.33333366"
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                           yFract="0.83333332"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           xFract="0.25000033"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           y3="8.22343"
                           yFract="0.92708046"
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                           yFract="0.68144122"
                           z3="4.09379"
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                           xFract="0.16439772"
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                           yFract="0.92018775"
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                           xFract="0.16275678"
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                           yFract="0.67171996"
                           z3="4.21897"
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                           xFract="0.073468"
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                           yFract="0.59186195"
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                           zFract="0.07755051"/>
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                           xFract="0.06253471"
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                           xFract="0.31818432"
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                           xFract="0.21411817"
                           y3="6.8332"
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                           xFract="0.21595412"
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                           xFract="0.84804786"
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                           zFract="0.39720586"/>
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                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s5;;s8;s8s9;s6s9s10;s11;s10s11s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s16s20s21;s16s17s18s21s22;;s23s24;s23s24s25;s21s22s25s26;;;s1;s2s3s4;s6s31;s30;s3;s5;s5s7;s4s8s10s34s36;s7s36s37;;s5;s8s36s40;s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s7s34s35s36s38;s3s31s34s37s63;s28s29;;s66;s67;s66s68;s4s8s9s37s68s69;s2s4s9s70;s39;s68s72;s8s41s68s72s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s27s58s88;s85s87s88s89;s85s86s89s90;s1s30;s1s65s92;s28s65s92s93;s3s34s67s68;s2s3s66s69s70s71s95;s61s92s94;s39s67;s98;s39s99;s39s67s68s72s98s100;s5s36s40s41s101;s36s37s41s68s70s74s101s102;;s39s100s104;s40s100s104s105;s41s72s74s101s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s112s114s117s118;s53s58s59s89s91s119;s52s59s119s120;s84s91s119s120s121;s62s116s117s118s121s122;s33;s30s33s92s97s124;s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.01011"
                           xFract="0.96500045"
                           y3="0.21844"
                           yFract="0.02462615"
                           z3="26.45412"
                           zFract="0.99320311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.11949"
                           xFract="0.36571068"
                           y3="0.64728"
                           yFract="0.07297206"
                           z3="14.8216"
                           zFract="0.55646755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.26795"
                           xFract="0.35431139"
                           y3="2.8387"
                           yFract="0.32002501"
                           z3="14.86571"
                           zFract="0.55812363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.86124"
                           xFract="0.24611915"
                           y3="2.32159"
                           yFract="0.26172786"
                           z3="12.81192"
                           zFract="0.48101539"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.80122"
                           xFract="0.26279938"
                           y3="8.84992"
                           yFract="0.99770873"
                           z3="12.7767"
                           zFract="0.47969308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32324"
                           xFract="0.00137589"
                           y3="2.26751"
                           yFract="0.25563107"
                           z3="12.82006"
                           zFract="0.481321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32835"
                           xFract="0.02199392"
                           y3="8.83879"
                           yFract="0.99645397"
                           z3="12.6263"
                           zFract="0.4740464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.32132"
                           xFract="0.41507355"
                           y3="3.58524"
                           yFract="0.4041873"
                           z3="10.44962"
                           zFract="0.39232434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.03487"
                           xFract="0.40964998"
                           y3="1.45326"
                           yFract="0.1638354"
                           z3="10.49516"
                           zFract="0.39403411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94282"
                           xFract="0.17470007"
                           y3="3.7299"
                           yFract="0.42049575"
                           z3="10.46728"
                           zFract="0.39298737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48258"
                           xFract="0.15672087"
                           y3="1.51965"
                           yFract="0.17131997"
                           z3="10.60748"
                           zFract="0.39825109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49674"
                           xFract="0.42129301"
                           y3="3.77874"
                           yFract="0.4260018"
                           z3="4.17596"
                           zFract="0.15678376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10053"
                           xFract="0.40651852"
                           y3="1.62254"
                           yFract="0.18291943"
                           z3="4.14546"
                           zFract="0.15563866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91512"
                           xFract="0.16760851"
                           y3="3.80773"
                           yFract="0.42927003"
                           z3="4.09152"
                           zFract="0.15361352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54317"
                           xFract="0.15289149"
                           y3="1.69253"
                           yFract="0.19080986"
                           z3="4.18954"
                           zFract="0.15729362"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.15712"
                           xFract="0.06861709"
                           y3="0.78689"
                           yFract="0.0887112"
                           z3="1.99217"
                           zFract="0.07479476"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.43755"
                           xFract="0.06779466"
                           y3="3.01925"
                           yFract="0.34037958"
                           z3="1.93331"
                           zFract="0.07258489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63713"
                           xFract="0.30255221"
                           y3="0.93227"
                           yFract="0.10510083"
                           z3="1.97456"
                           zFract="0.0741336"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03924"
                           xFract="0.31972399"
                           y3="3.05616"
                           yFract="0.34454069"
                           z3="1.98495"
                           zFract="0.07452369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.85007"
                           xFract="0.23709814"
                           y3="2.46228"
                           yFract="0.27758875"
                           z3="26.44684"
                           zFract="0.99292979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.37094"
                           xFract="0.21816753"
                           y3="0.23619"
                           yFract="0.02662723"
                           z3="26.46409"
                           zFract="0.99357743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.42806"
                           xFract="0.98354342"
                           y3="2.34544"
                           yFract="0.26441662"
                           z3="26.39058"
                           zFract="0.99081754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77886"
                           xFract="0.10924822"
                           y3="2.87501"
                           yFract="0.32411848"
                           z3="15.1719"
                           zFract="0.56961934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36061"
                           xFract="0.09815883"
                           y3="0.61526"
                           yFract="0.06936224"
                           z3="14.82402"
                           zFract="0.5565584"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.64403"
                           xFract="0.97405337"
                           y3="4.61992"
                           yFract="0.52083347"
                           z3="26.56009"
                           zFract="0.99718169"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.43235"
                           xFract="0.34628004"
                           y3="4.99798"
                           yFract="0.56345462"
                           z3="14.90939"
                           zFract="0.55976357"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.77038"
                           xFract="0.3455521"
                           y3="7.32843"
                           yFract="0.82618132"
                           z3="14.79788"
                           zFract="0.55557699"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4721"
                           xFract="0.2616831"
                           y3="6.56762"
                           yFract="0.74041029"
                           z3="12.4811"
                           zFract="0.46859496"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.22428"
                           xFract="0.25762303"
                           y3="4.47836"
                           yFract="0.50487449"
                           z3="12.62102"
                           zFract="0.47384817"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="4.01225"
                           xFract="0.0213839"
                           y3="6.57006"
                           yFract="0.74068536"
                           z3="12.50032"
                           zFract="0.46931657"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.7550"
                           xFract="0.99077533"
                           y3="4.51547"
                           yFract="0.50905814"
                           z3="12.61964"
                           zFract="0.47379636"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.89218"
                           xFract="0.40783137"
                           y3="8.16658"
                           yFract="0.92067139"
                           z3="10.44595"
                           zFract="0.39218655"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.57706"
                           xFract="0.41015517"
                           y3="5.8475"
                           yFract="0.6592265"
                           z3="10.44678"
                           zFract="0.39221771"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.39065"
                           xFract="0.16601237"
                           y3="8.12379"
                           yFract="0.9158474"
                           z3="10.45977"
                           zFract="0.39270541"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.1802"
                           xFract="0.17025346"
                           y3="5.95199"
                           yFract="0.67100633"
                           z3="10.41045"
                           zFract="0.39085373"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.90007"
                           xFract="0.40553638"
                           y3="8.22096"
                           yFract="0.926802"
                           z3="4.17971"
                           zFract="0.15692455"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.63689"
                           xFract="0.40458365"
                           y3="6.04997"
                           yFract="0.68205225"
                           z3="4.09192"
                           zFract="0.15362853"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.38742"
                           xFract="0.16322245"
                           y3="8.16769"
                           yFract="0.92079653"
                           z3="4.21146"
                           zFract="0.15811659"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.1058"
                           xFract="0.16197102"
                           y3="5.97006"
                           yFract="0.67304348"
                           z3="4.22277"
                           zFract="0.15854121"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.78008"
                           xFract="0.07298393"
                           y3="5.25252"
                           yFract="0.59215056"
                           z3="2.06733"
                           zFract="0.07761659"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.99266"
                           xFract="0.06234162"
                           y3="7.54157"
                           yFract="0.85020997"
                           z3="2.20743"
                           zFract="0.08287656"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.37898"
                           xFract="0.3189302"
                           y3="5.39074"
                           yFract="0.60773299"
                           z3="2.06202"
                           zFract="0.07741723"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.56736"
                           xFract="0.31130102"
                           y3="7.58442"
                           yFract="0.85504073"
                           z3="2.0942"
                           zFract="0.07862541"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.13426"
                           xFract="0.21350822"
                           y3="6.83711"
                           yFract="0.77079164"
                           z3="0.02381"
                           zFract="0.00089393"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="4.9703"
                           xFract="0.21640172"
                           y3="4.76974"
                           yFract="0.53772364"
                           z3="26.59969"
                           zFract="0.99866845"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.0148"
                           xFract="0.96569847"
                           y3="0.21418"
                           yFract="0.0241459"
                           z3="26.45469"
                           zFract="0.99322451"/>
                     <atom elementType="Cu"
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                           x3="4.12627"
                           xFract="0.36662008"
                           y3="0.64289"
                           yFract="0.07247715"
                           z3="14.8147"
                           zFract="0.55620849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.27374"
                           xFract="0.35437388"
                           y3="2.84762"
                           yFract="0.32103062"
                           z3="14.86793"
                           zFract="0.55820698"/>
                     <atom elementType="Cu"
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                           x3="3.86048"
                           xFract="0.24676364"
                           y3="2.30884"
                           yFract="0.26029047"
                           z3="12.80879"
                           zFract="0.48089788"/>
                     <atom elementType="Cu"
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                           x3="7.7970"
                           xFract="0.26274813"
                           y3="8.84352"
                           yFract="0.99698722"
                           z3="12.77215"
                           zFract="0.47952225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32139"
                           xFract="0.00140552"
                           y3="2.26378"
                           yFract="0.25521056"
                           z3="12.81737"
                           zFract="0.48122001"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33216"
                           xFract="0.02268326"
                           y3="8.83316"
                           yFract="0.99581927"
                           z3="12.61934"
                           zFract="0.4737851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.32557"
                           xFract="0.41612263"
                           y3="3.57399"
                           yFract="0.40291901"
                           z3="10.45172"
                           zFract="0.39240318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.03208"
                           xFract="0.4097778"
                           y3="1.44616"
                           yFract="0.16303497"
                           z3="10.49624"
                           zFract="0.39407466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.94248"
                           xFract="0.17467533"
                           y3="3.72975"
                           yFract="0.42047884"
                           z3="10.46691"
                           zFract="0.39297348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48203"
                           xFract="0.1572145"
                           y3="1.50994"
                           yFract="0.1702253"
                           z3="10.59898"
                           zFract="0.39793196"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49577"
                           xFract="0.42046327"
                           y3="3.79178"
                           yFract="0.42747189"
                           z3="4.17593"
                           zFract="0.15678264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10109"
                           xFract="0.40648245"
                           y3="1.62415"
                           yFract="0.18310094"
                           z3="4.14823"
                           zFract="0.15574266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90425"
                           xFract="0.16556587"
                           y3="3.82514"
                           yFract="0.43123278"
                           z3="4.08605"
                           zFract="0.15340815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53716"
                           xFract="0.15194903"
                           y3="1.69884"
                           yFract="0.19152122"
                           z3="4.18693"
                           zFract="0.15719562"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.1551"
                           xFract="0.06789621"
                           y3="0.79618"
                           yFract="0.08975852"
                           z3="1.98982"
                           zFract="0.07470653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.43402"
                           xFract="0.06704924"
                           y3="3.02636"
                           yFract="0.34118114"
                           z3="1.93361"
                           zFract="0.07259616"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64917"
                           xFract="0.30319841"
                           y3="0.94166"
                           yFract="0.10615942"
                           z3="1.96997"
                           zFract="0.07396127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03461"
                           xFract="0.31920318"
                           y3="3.05738"
                           yFract="0.34467822"
                           z3="1.9802"
                           zFract="0.07434535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.84641"
                           xFract="0.23768103"
                           y3="2.4456"
                           yFract="0.27570831"
                           z3="26.44664"
                           zFract="0.99292228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.37706"
                           xFract="0.21851364"
                           y3="0.24065"
                           yFract="0.02713003"
                           z3="26.46764"
                           zFract="0.99371071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.43175"
                           xFract="0.98398148"
                           y3="2.34406"
                           yFract="0.26426105"
                           z3="26.39386"
                           zFract="0.99094069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77482"
                           xFract="0.10872977"
                           y3="2.87721"
                           yFract="0.3243665"
                           z3="15.16358"
                           zFract="0.56930697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35834"
                           xFract="0.09806855"
                           y3="0.61293"
                           yFract="0.06909956"
                           z3="14.82708"
                           zFract="0.55667329"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.63904"
                           xFract="0.9734681"
                           y3="4.62166"
                           yFract="0.52102963"
                           z3="26.54998"
                           zFract="0.99680212"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.34626974"
                           y3="5.00012"
                           yFract="0.56369587"
                           z3="14.90784"
                           zFract="0.55970537"/>
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                           xFract="0.34606128"
                           y3="7.32681"
                           yFract="0.82599869"
                           z3="14.78592"
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                     <atom elementType="Cu"
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                           zFract="0.46893624"/>
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                           y3="4.47773"
                           yFract="0.50480347"
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                           zFract="0.47377834"/>
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                           xFract="0.02108489"
                           y3="6.57533"
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                     <atom elementType="Cu"
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                           y3="4.51387"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.84976466"
                           z3="2.20674"
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                     <atom elementType="Cu"
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                           y3="5.38459"
                           yFract="0.60703966"
                           z3="2.06554"
                           zFract="0.07754939"/>
                     <atom elementType="Cu"
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                           y3="7.58562"
                           yFract="0.85517601"
                           z3="2.09546"
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                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.21293045"
                           y3="6.8418"
                           yFract="0.77132037"
                           z3="0.02237"
                           zFract="0.00083987"/>
                     <atom elementType="Cu"
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                           xFract="0.2168993"
                           y3="4.7672"
                           yFract="0.53743729"
                           z3="26.60345"
                           zFract="0.99880961"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="13.82401"
                           xFract="0.96427378"
                           y3="6.8372"
                           yFract="0.77080178"
                           z3="0.11306"
                           zFract="0.00424477"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.2719"
                           xFract="0.10921845"
                           y3="7.19361"
                           yFract="0.81098219"
                           z3="14.68718"
                           zFract="0.55142083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.90457"
                           xFract="0.09596881"
                           y3="5.06038"
                           yFract="0.57048937"
                           z3="14.87067"
                           zFract="0.55830985"/>
                     <atom elementType="Cu"
                           id="a65"
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                           xFract="0.46510423"
                           y3="0.27836"
                           yFract="0.03138132"
                           z3="26.57375"
                           zFract="0.99769455"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.17663"
                           xFract="0.8642321"
                           y3="0.56249"
                           yFract="0.06341314"
                           z3="14.76959"
                           zFract="0.55451486"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.38224"
                           xFract="0.84807233"
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                           zFract="0.55594606"/>
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                           x3="5.2795"
                           xFract="0.35443118"
                           y3="2.85658"
                           yFract="0.32204074"
                           z3="14.86969"
                           zFract="0.55827306"/>
                     <atom elementType="Cu"
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                           xFract="0.24741061"
                           y3="2.29615"
                           yFract="0.25885984"
                           z3="12.80533"
                           zFract="0.48076797"/>
                     <atom elementType="Cu"
                           id="a5"
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                           xFract="0.2627022"
                           y3="8.83732"
                           yFract="0.99628825"
                           z3="12.7671"
                           zFract="0.47933265"/>
                     <atom elementType="Cu"
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                           xFract="0.00153201"
                           y3="2.2597"
                           yFract="0.2547506"
                           z3="12.81443"
                           zFract="0.48110963"/>
                     <atom elementType="Cu"
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                           xFract="0.02329673"
                           y3="8.82775"
                           yFract="0.99520936"
                           z3="12.61242"
                           zFract="0.47352529"/>
                     <atom elementType="Cu"
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                           xFract="0.41720683"
                           y3="3.56352"
                           yFract="0.40173866"
                           z3="10.45394"
                           zFract="0.39248653"/>
                     <atom elementType="Cu"
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                           xFract="0.40992213"
                           y3="1.4392"
                           yFract="0.16225033"
                           z3="10.4974"
                           zFract="0.39411821"/>
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                           xFract="0.17455692"
                           y3="3.72927"
                           yFract="0.42042473"
                           z3="10.46705"
                           zFract="0.39297874"/>
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                           id="a11"
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                           xFract="0.15775906"
                           y3="1.50021"
                           yFract="0.16912838"
                           z3="10.59062"
                           zFract="0.39761809"/>
                     <atom elementType="Cu"
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                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.33333332"
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                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
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                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.41959992"
                           y3="3.80481"
                           yFract="0.42894084"
                           z3="4.17531"
                           zFract="0.15675936"/>
                     <atom elementType="Cu"
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                           xFract="0.40643477"
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                           yFract="0.18325877"
                           z3="4.15093"
                           zFract="0.15584403"/>
                     <atom elementType="Cu"
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                           xFract="0.16353658"
                           y3="3.84214"
                           yFract="0.4331493"
                           z3="4.08101"
                           zFract="0.15321893"/>
                     <atom elementType="Cu"
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                           xFract="0.15107564"
                           y3="1.70415"
                           yFract="0.19211985"
                           z3="4.1839"
                           zFract="0.15708186"/>
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                           xFract="0.06713679"
                           y3="0.80579"
                           yFract="0.09084192"
                           z3="1.98762"
                           zFract="0.07462393"/>
                     <atom elementType="Cu"
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                           xFract="0.06628195"
                           y3="3.03391"
                           yFract="0.3420323"
                           z3="1.93389"
                           zFract="0.07260667"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.30390148"
                           y3="0.95063"
                           yFract="0.10717067"
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                           zFract="0.07380771"/>
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                           xFract="0.31870872"
                           y3="3.05886"
                           yFract="0.34484507"
                           z3="1.97555"
                           zFract="0.07417077"/>
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                           xFract="0.23817896"
                           y3="2.42944"
                           yFract="0.27388649"
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                     <atom elementType="Cu"
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                           xFract="0.2189095"
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                           yFract="0.02756068"
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                           zFract="0.99385601"/>
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                           xFract="0.9843616"
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                           yFract="0.2641686"
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                           zFract="0.99108073"/>
                     <atom elementType="Cu"
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                           xFract="0.10818558"
                           y3="2.87907"
                           yFract="0.32457619"
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                           zFract="0.56896231"/>
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                           yFract="0.06888424"
                           z3="14.82999"
                           zFract="0.55678254"/>
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                           xFract="0.97288246"
                           y3="4.62332"
                           yFract="0.52121677"
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                           xFract="0.34625881"
                           y3="5.00286"
                           yFract="0.56400477"
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                           xFract="0.3465968"
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                           yFract="0.82579463"
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                           xFract="0.25774268"
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                           xFract="0.02071079"
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                           yFract="0.74193787"
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                           xFract="0.99155444"
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                           xFract="0.16647546"
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                           yFract="0.91570422"
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                           xFract="0.17193096"
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                     <atomArray count="128" elementType="Cu"/>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           x3="3.88231"
                           xFract="0.1615366"
                           y3="3.85862"
                           yFract="0.43500719"
                           z3="4.07642"
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                           xFract="0.15027449"
                           y3="1.70849"
                           yFract="0.19260913"
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                           zFract="0.15695159"/>
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                           xFract="0.06634191"
                           y3="0.8157"
                           yFract="0.09195914"
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                           xFract="0.06549504"
                           y3="3.04186"
                           yFract="0.34292855"
                           z3="1.93414"
                           zFract="0.07261606"/>
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                           y3="0.95917"
                           yFract="0.10813344"
                           z3="1.96233"
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                           xFract="0.31824088"
                           y3="3.06063"
                           yFract="0.34504462"
                           z3="1.97103"
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                           xFract="0.23858756"
                           y3="2.41386"
                           yFract="0.27213005"
                           z3="26.4471"
                           zFract="0.99293955"/>
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                           xFract="0.21935735"
                           y3="0.24761"
                           yFract="0.02791468"
                           z3="26.4757"
                           zFract="0.99401332"/>
                     <atom elementType="Cu"
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                           x3="11.4383"
                           xFract="0.98468241"
                           y3="2.34297"
                           yFract="0.26413816"
                           z3="26.40177"
                           zFract="0.99123767"/>
                     <atom elementType="Cu"
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                           xFract="0.1076194"
                           y3="2.88061"
                           yFract="0.3247498"
                           z3="15.14434"
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                     <atom elementType="Cu"
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                           xFract="0.09800204"
                           y3="0.60952"
                           yFract="0.06871513"
                           z3="14.83274"
                           zFract="0.55688579"/>
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                           xFract="0.97230025"
                           y3="4.62485"
                           yFract="0.52138926"
                           z3="26.53089"
                           zFract="0.99608539"/>
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                           xFract="0.34624752"
                           y3="5.00623"
                           yFract="0.56438469"
                           z3="14.90282"
                           zFract="0.5595169"/>
                     <atom elementType="Cu"
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                           xFract="0.34715053"
                           y3="7.32304"
                           yFract="0.82557367"
                           z3="14.76108"
                           zFract="0.55419536"/>
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                           xFract="0.26100159"
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                           yFract="0.74011943"
                           z3="12.5106"
                           zFract="0.46970252"/>
                     <atom elementType="Cu"
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                           xFract="0.25783892"
                           y3="4.47382"
                           yFract="0.50436267"
                           z3="12.61621"
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                           xFract="0.02026426"
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                           yFract="0.74265713"
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                           xFract="0.99224747"
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                           xFract="0.40937831"
                           y3="8.16943"
                           yFract="0.92099269"
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                           xFract="0.41288937"
                           y3="5.82662"
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                           xFract="0.16670179"
                           y3="8.12235"
                           yFract="0.91568506"
                           z3="10.48174"
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                           xFract="0.17272901"
                           y3="5.91604"
                           yFract="0.66695346"
                           z3="10.4361"
                           zFract="0.39181674"/>
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                           xFract="0.08333344"
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                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           xFract="0.33333355"
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                           yFract="0.58333344"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.40534247"
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                           yFract="0.92640291"
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                           yFract="0.84875793"
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                     <bond atomRefs2="a116 a123" order="S"/>
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                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
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                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
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                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.03092"
                           xFract="0.96815729"
                           y3="0.19848"
                           yFract="0.02237593"
                           z3="26.45891"
                           zFract="0.99338295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14174"
                           xFract="0.36886945"
                           y3="0.62978"
                           yFract="0.07099917"
                           z3="14.79357"
                           zFract="0.55541518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.2907"
                           xFract="0.35452188"
                           y3="2.87437"
                           yFract="0.32404632"
                           z3="14.87175"
                           zFract="0.5583504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85857"
                           xFract="0.24869717"
                           y3="2.27123"
                           yFract="0.25605045"
                           z3="12.7975"
                           zFract="0.480474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.7854"
                           xFract="0.26262684"
                           y3="8.82558"
                           yFract="0.99496472"
                           z3="12.75554"
                           zFract="0.47889864"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32054"
                           xFract="0.00206885"
                           y3="2.25054"
                           yFract="0.25371793"
                           z3="12.80769"
                           zFract="0.48085658"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33949"
                           xFract="0.02426867"
                           y3="8.81773"
                           yFract="0.99407974"
                           z3="12.59892"
                           zFract="0.47301844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.34299"
                           xFract="0.41946765"
                           y3="3.54482"
                           yFract="0.39963049"
                           z3="10.45874"
                           zFract="0.39266674"/>
                     <atom elementType="Cu"
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                           x3="5.02537"
                           xFract="0.41026132"
                           y3="1.42596"
                           yFract="0.1607577"
                           z3="10.49985"
                           zFract="0.39421019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.93468"
                           xFract="0.17405923"
                           y3="3.72717"
                           yFract="0.42018798"
                           z3="10.46874"
                           zFract="0.39304219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.4833"
                           xFract="0.15897261"
                           y3="1.48095"
                           yFract="0.16695707"
                           z3="10.57438"
                           zFract="0.39700837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.49062"
                           xFract="0.41777506"
                           y3="3.83055"
                           yFract="0.43184268"
                           z3="4.17244"
                           zFract="0.15665161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10132"
                           xFract="0.40629014"
                           y3="1.62796"
                           yFract="0.18353046"
                           z3="4.15596"
                           zFract="0.15603288"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87139"
                           xFract="0.15957702"
                           y3="3.87447"
                           yFract="0.43679407"
                           z3="4.07233"
                           zFract="0.15289304"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52015"
                           xFract="0.14955495"
                           y3="1.71185"
                           yFract="0.19298792"
                           z3="4.17654"
                           zFract="0.15680554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.14786"
                           xFract="0.06551634"
                           y3="0.82586"
                           yFract="0.09310454"
                           z3="1.98375"
                           zFract="0.07447863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42363"
                           xFract="0.06469215"
                           y3="3.05018"
                           yFract="0.34386652"
                           z3="1.93435"
                           zFract="0.07262394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68693"
                           xFract="0.30544312"
                           y3="0.96724"
                           yFract="0.10904322"
                           z3="1.95934"
                           zFract="0.07356217"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02327"
                           xFract="0.31779502"
                           y3="3.06272"
                           yFract="0.34528024"
                           z3="1.96668"
                           zFract="0.07383775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.83202"
                           xFract="0.23890737"
                           y3="2.39892"
                           yFract="0.27044577"
                           z3="26.44773"
                           zFract="0.9929632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.39623"
                           xFract="0.21985653"
                           y3="0.25003"
                           yFract="0.0281875"
                           z3="26.48019"
                           zFract="0.9941819"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44112"
                           xFract="0.98494252"
                           y3="2.34324"
                           yFract="0.2641686"
                           z3="26.40639"
                           zFract="0.99141112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76013"
                           xFract="0.10703456"
                           y3="2.88184"
                           yFract="0.32488847"
                           z3="15.13338"
                           zFract="0.56817313"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35536"
                           xFract="0.09803239"
                           y3="0.60841"
                           yFract="0.06858999"
                           z3="14.8353"
                           zFract="0.5569819"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.62379"
                           xFract="0.97172217"
                           y3="4.62622"
                           yFract="0.52154371"
                           z3="26.52194"
                           zFract="0.99574937"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.43897"
                           xFract="0.3462336"
                           y3="5.01027"
                           yFract="0.56484015"
                           z3="14.89936"
                           zFract="0.559387"/>
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                           x3="7.78826"
                           xFract="0.3477211"
                           y3="7.32092"
                           yFract="0.82533467"
                           z3="14.74828"
                           zFract="0.55371479"/>
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                           xFract="0.26082639"
                           y3="6.56555"
                           yFract="0.74017692"
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                           zFract="0.47012339"/>
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                           xFract="0.25795839"
                           y3="4.47054"
                           yFract="0.50399289"
                           z3="12.61513"
                           zFract="0.47362703"/>
                     <atom elementType="Cu"
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                           xFract="0.01975122"
                           y3="6.5944"
                           yFract="0.74342937"
                           z3="12.48315"
                           zFract="0.46867193"/>
                     <atom elementType="Cu"
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                           x3="12.77077"
                           xFract="0.99312839"
                           y3="4.50104"
                           yFract="0.50743136"
                           z3="12.5922"
                           zFract="0.47276614"/>
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                           xFract="0.4099667"
                           y3="8.16928"
                           yFract="0.92097578"
                           z3="10.43468"
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                           xFract="0.08333355"
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                           xFract="0.33333355"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.92643899"
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                           yFract="0.92400839"
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                           xFract="0.15892838"
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                           yFract="0.67831842"
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                           xFract="0.07063879"
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                           yFract="0.59359358"
                           z3="2.07584"
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                           yFract="0.84821228"
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                     <bond atomRefs2="a109 a114" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
                     <bond atomRefs2="a112 a119" order="S"/>
                     <bond atomRefs2="a112 a117" order="S"/>
                     <bond atomRefs2="a113 a115" order="S"/>
                     <bond atomRefs2="a113 a114" order="S"/>
                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s5;;s8;s8s9;s6s9s10;s11;s10s11s12;s9s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s20s21;s16s18s21s22;;s23s24;s23s24s25;s21s22s25s26;;s28;s1;s2s3s4;s6s31;s30;s3;s5s34;s5s7;s4s8s10s34s36;s7s36s37;;s5;s8s36;s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s7s34s35s36s38;s3s31s34s37s63;s28s29;;s66;s66s67;s66s68;s4s8s9s37s68s69;s2s4s9s70;s39;s68s72;s8s41s68s72s73;s8s9s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s20s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s88;s87s88s89;s85s86s89s90;s1s30;s1s65s92;s28s61s65s92s93;s3s34s67s68;s2s3s66s69s70s71s95;s61s92s94;s39s67;s98;s39s99;s39s67s68s72s98s100;s5s35s36s40s41s101;s36s37s41s68s70s74s101s102;;s39s100s104;s40s100s104s105;s41s72s74s101s102s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s114s117s118;s53s58s59s86s89s91s119;s52s59s119s120;s84s91s119s120;s62s116s117s118s121s122;s33;s30s33s92s97s124;s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.0368"
                           xFract="0.96907184"
                           y3="0.19244"
                           yFract="0.02169501"
                           z3="26.46113"
                           zFract="0.9934663"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14518"
                           xFract="0.36943867"
                           y3="0.62564"
                           yFract="0.07053244"
                           z3="14.78649"
                           zFract="0.55514936"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.29604"
                           xFract="0.35455227"
                           y3="2.88308"
                           yFract="0.32502826"
                           z3="14.87201"
                           zFract="0.55836016"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85806"
                           xFract="0.24933169"
                           y3="2.25909"
                           yFract="0.25468183"
                           z3="12.79313"
                           zFract="0.48030993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.78195"
                           xFract="0.26260003"
                           y3="8.82008"
                           yFract="0.99434467"
                           z3="12.74903"
                           zFract="0.47865422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32174"
                           xFract="0.0024701"
                           y3="2.2455"
                           yFract="0.25314974"
                           z3="12.80388"
                           zFract="0.48071353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34043"
                           xFract="0.02461692"
                           y3="8.81318"
                           yFract="0.99356679"
                           z3="12.59247"
                           zFract="0.47277628"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.35017"
                           xFract="0.42063426"
                           y3="3.53656"
                           yFract="0.39869929"
                           z3="10.4613"
                           zFract="0.39276286"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02381"
                           xFract="0.41045737"
                           y3="1.41978"
                           yFract="0.16006098"
                           z3="10.5011"
                           zFract="0.39425712"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92998"
                           xFract="0.17369562"
                           y3="3.72548"
                           yFract="0.41999746"
                           z3="10.47026"
                           zFract="0.39309925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48461"
                           xFract="0.15963037"
                           y3="1.47155"
                           yFract="0.16589735"
                           z3="10.56653"
                           zFract="0.39671365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48804"
                           xFract="0.41681237"
                           y3="3.84316"
                           yFract="0.43326429"
                           z3="4.17026"
                           zFract="0.15656976"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10091"
                           xFract="0.40618754"
                           y3="1.62907"
                           yFract="0.1836556"
                           z3="4.15822"
                           zFract="0.15611773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86058"
                           xFract="0.15766876"
                           y3="3.8896"
                           yFract="0.43849977"
                           z3="4.06875"
                           zFract="0.15275863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51502"
                           xFract="0.14891937"
                           y3="1.71424"
                           yFract="0.19325736"
                           z3="4.17222"
                           zFract="0.15664335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.14513"
                           xFract="0.06466301"
                           y3="0.83627"
                           yFract="0.09427813"
                           z3="1.98211"
                           zFract="0.07441706"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42027"
                           xFract="0.06387539"
                           y3="3.05885"
                           yFract="0.34484395"
                           z3="1.93453"
                           zFract="0.0726307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69974"
                           xFract="0.30626652"
                           y3="0.97482"
                           yFract="0.10989776"
                           z3="1.95693"
                           zFract="0.07347169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02033"
                           xFract="0.31737044"
                           y3="3.06516"
                           yFract="0.34555531"
                           z3="1.96254"
                           zFract="0.07368232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.82614"
                           xFract="0.23913484"
                           y3="2.3847"
                           yFract="0.26884266"
                           z3="26.44861"
                           zFract="0.99299624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.40283"
                           xFract="0.22040564"
                           y3="0.25172"
                           yFract="0.02837802"
                           z3="26.48499"
                           zFract="0.99436211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44361"
                           xFract="0.98514053"
                           y3="2.34404"
                           yFract="0.26425879"
                           z3="26.41145"
                           zFract="0.9916011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75451"
                           xFract="0.10643344"
                           y3="2.88277"
                           yFract="0.32499331"
                           z3="15.12151"
                           zFract="0.56772748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35573"
                           xFract="0.09810909"
                           y3="0.60769"
                           yFract="0.06850882"
                           z3="14.83763"
                           zFract="0.55706938"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.61861"
                           xFract="0.97114991"
                           y3="4.6274"
                           yFract="0.52167674"
                           z3="26.51342"
                           zFract="0.99542949"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.44154"
                           xFract="0.34621733"
                           y3="5.01501"
                           yFract="0.56537452"
                           z3="14.89527"
                           zFract="0.55923344"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.79291"
                           xFract="0.34830192"
                           y3="7.31867"
                           yFract="0.82508101"
                           z3="14.73526"
                           zFract="0.55322597"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.46134"
                           xFract="0.26068951"
                           y3="6.56661"
                           yFract="0.74029642"
                           z3="12.53361"
                           zFract="0.47056642"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.22227"
                           xFract="0.25810152"
                           y3="4.46639"
                           yFract="0.50352504"
                           z3="12.61431"
                           zFract="0.47359625"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="4.00789"
                           xFract="0.01917699"
                           y3="6.60166"
                           yFract="0.74424784"
                           z3="12.48012"
                           zFract="0.46855817"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.77772"
                           xFract="0.99418122"
                           y3="4.4944"
                           yFract="0.50668279"
                           z3="12.58548"
                           zFract="0.47251384"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.92157"
                           xFract="0.41059313"
                           y3="8.16849"
                           yFract="0.92088672"
                           z3="10.43318"
                           zFract="0.39170711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.60851"
                           xFract="0.41511348"
                           y3="5.81401"
                           yFract="0.65545096"
                           z3="10.47311"
                           zFract="0.39320626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.40171"
                           xFract="0.16716941"
                           y3="8.12242"
                           yFract="0.91569295"
                           z3="10.49572"
                           zFract="0.39405513"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.18588"
                           xFract="0.17424648"
                           y3="5.89099"
                           yFract="0.66412941"
                           z3="10.45207"
                           zFract="0.39241632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.89354"
                           xFract="0.40501496"
                           y3="8.2189"
                           yFract="0.92656976"
                           z3="4.1498"
                           zFract="0.1558016"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.67422"
                           xFract="0.40724578"
                           y3="6.0674"
                           yFract="0.68401725"
                           z3="4.09272"
                           zFract="0.15365857"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.34011"
                           xFract="0.15650373"
                           y3="8.20494"
                           yFract="0.92499596"
                           z3="4.18579"
                           zFract="0.15715282"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.10093"
                           xFract="0.15820928"
                           y3="6.02836"
                           yFract="0.67961602"
                           z3="4.23606"
                           zFract="0.15904018"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.75873"
                           xFract="0.06995869"
                           y3="5.26921"
                           yFract="0.59403213"
                           z3="2.07803"
                           zFract="0.07801831"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.97198"
                           xFract="0.06160383"
                           y3="7.51884"
                           yFract="0.84764747"
                           z3="2.19908"
                           zFract="0.08256306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.39285"
                           xFract="0.32233166"
                           y3="5.35442"
                           yFract="0.6036384"
                           z3="2.07836"
                           zFract="0.0780307"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.52664"
                           xFract="0.30706274"
                           y3="7.58908"
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               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.04283"
                           xFract="0.9700185"
                           y3="0.18609"
                           yFract="0.02097913"
                           z3="26.46375"
                           zFract="0.99356467"/>
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                           x3="4.14772"
                           xFract="0.36990818"
                           y3="0.62171"
                           yFract="0.07008939"
                           z3="14.77943"
                           zFract="0.5548843"/>
                     <atom elementType="Cu"
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                           x3="5.30115"
                           xFract="0.35457148"
                           y3="2.89159"
                           yFract="0.32598765"
                           z3="14.87176"
                           zFract="0.55835077"/>
                     <atom elementType="Cu"
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                           x3="3.85762"
                           xFract="0.2499567"
                           y3="2.24724"
                           yFract="0.2533459"
                           z3="12.78847"
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                           x3="7.77873"
                           xFract="0.26257933"
                           y3="8.81487"
                           yFract="0.99375732"
                           z3="12.74203"
                           zFract="0.47839141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32361"
                           xFract="0.00295199"
                           y3="2.24019"
                           yFract="0.25255111"
                           z3="12.79975"
                           zFract="0.48055847"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34055"
                           xFract="0.02486707"
                           y3="8.80895"
                           yFract="0.99308992"
                           z3="12.58629"
                           zFract="0.47254425"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.35794"
                           xFract="0.42181788"
                           y3="3.52902"
                           yFract="0.39784925"
                           z3="10.46396"
                           zFract="0.39286272"/>
                     <atom elementType="Cu"
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                           x3="5.02265"
                           xFract="0.41067105"
                           y3="1.41398"
                           yFract="0.15940711"
                           z3="10.50233"
                           zFract="0.3943033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.92432"
                           xFract="0.1732659"
                           y3="3.7233"
                           yFract="0.41975169"
                           z3="10.4722"
                           zFract="0.39317209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48633"
                           xFract="0.16031407"
                           y3="1.4624"
                           yFract="0.16486581"
                           z3="10.55887"
                           zFract="0.39642606"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48498"
                           xFract="0.41581803"
                           y3="3.8555"
                           yFract="0.43465546"
                           z3="4.16766"
                           zFract="0.15647214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10027"
                           xFract="0.40606305"
                           y3="1.63017"
                           yFract="0.18377961"
                           z3="4.16027"
                           zFract="0.15619469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84996"
                           xFract="0.15582527"
                           y3="3.90391"
                           yFract="0.44011303"
                           z3="4.0657"
                           zFract="0.15264412"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51026"
                           xFract="0.14837235"
                           y3="1.7157"
                           yFract="0.19342196"
                           z3="4.1675"
                           zFract="0.15646614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.14227"
                           xFract="0.06378684"
                           y3="0.84686"
                           yFract="0.09547201"
                           z3="1.98069"
                           zFract="0.07436375"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.41699"
                           xFract="0.0630501"
                           y3="3.06781"
                           yFract="0.34585407"
                           z3="1.93467"
                           zFract="0.07263595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71248"
                           xFract="0.30711184"
                           y3="0.98189"
                           yFract="0.11069481"
                           z3="1.95515"
                           zFract="0.07340486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01779"
                           xFract="0.3169635"
                           y3="3.06798"
                           yFract="0.34587323"
                           z3="1.95866"
                           zFract="0.07353664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.81978"
                           xFract="0.23927149"
                           y3="2.37126"
                           yFract="0.26732748"
                           z3="26.4497"
                           zFract="0.99303717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.4095"
                           xFract="0.22100386"
                           y3="0.25266"
                           yFract="0.028484"
                           z3="26.49008"
                           zFract="0.99455321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44576"
                           xFract="0.98527603"
                           y3="2.34536"
                           yFract="0.2644076"
                           z3="26.41693"
                           zFract="0.99180684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74862"
                           xFract="0.10582119"
                           y3="2.88343"
                           yFract="0.32506772"
                           z3="15.10872"
                           zFract="0.56724728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35679"
                           xFract="0.09823288"
                           y3="0.60733"
                           yFract="0.06846824"
                           z3="14.83972"
                           zFract="0.55714785"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.61338"
                           xFract="0.97058631"
                           y3="4.62834"
                           yFract="0.52178271"
                           z3="26.50532"
                           zFract="0.99512538"/>
                     <atom elementType="Cu"
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                           xFract="0.34620025"
                           y3="5.02044"
                           yFract="0.56598668"
                           z3="14.89055"
                           zFract="0.55905623"/>
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                           xFract="0.34888796"
                           y3="7.31631"
                           yFract="0.82481495"
                           z3="14.72208"
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                           zFract="0.47357447"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="7.51372"
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                     <atom elementType="Cu"
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                           y3="5.34576"
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                           z3="2.08122"
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                           yFract="0.85565965"
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                     <atom elementType="Cu"
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                           z3="0.01625"
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                     <atom elementType="Cu"
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                           xFract="0.22002501"
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                           yFract="0.53429646"
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                           zFract="0.99947753"/>
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                           xFract="0.96395166"
                           y3="6.7869"
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                           z3="0.08519"
                           zFract="0.0031984"/>
                     <atom elementType="Cu"
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                           xFract="0.1056836"
                           y3="7.20687"
                           yFract="0.81247707"
                           z3="14.6840"
                           zFract="0.55130144"/>
                     <atom elementType="Cu"
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                           x3="3.93812"
                           xFract="0.0983611"
                           y3="5.07605"
                           yFract="0.57225595"
                           z3="14.8296"
                           zFract="0.5567679"/>
                     <atom elementType="Cu"
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                           y3="0.24256"
                           yFract="0.02734536"
                           z3="26.55588"
                           zFract="0.99702363"/>
                     <atom elementType="Cu"
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                           x3="9.19227"
                           xFract="0.86253312"
                           y3="0.61972"
                           yFract="0.06986504"
                           z3="14.7376"
                           zFract="0.55331382"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.38603"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.04897"
                           xFract="0.97099"
                           y3="0.17949"
                           yFract="0.02023507"
                           z3="26.46678"
                           zFract="0.99367843"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14933"
                           xFract="0.37027168"
                           y3="0.61805"
                           yFract="0.06967677"
                           z3="14.77243"
                           zFract="0.55462149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.30597"
                           xFract="0.35457759"
                           y3="2.89983"
                           yFract="0.32691659"
                           z3="14.87097"
                           zFract="0.55832111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85724"
                           xFract="0.25056839"
                           y3="2.23573"
                           yFract="0.25204831"
                           z3="12.78353"
                           zFract="0.4799495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.77577"
                           xFract="0.26256767"
                           y3="8.80995"
                           yFract="0.99320265"
                           z3="12.73455"
                           zFract="0.47811058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32608"
                           xFract="0.00350599"
                           y3="2.23464"
                           yFract="0.25192542"
                           z3="12.7953"
                           zFract="0.4803914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33984"
                           xFract="0.02501533"
                           y3="8.80509"
                           yFract="0.99265475"
                           z3="12.58047"
                           zFract="0.47232575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.36623"
                           xFract="0.42301338"
                           y3="3.52217"
                           yFract="0.39707701"
                           z3="10.46673"
                           zFract="0.39296672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02193"
                           xFract="0.41090289"
                           y3="1.40862"
                           yFract="0.15880284"
                           z3="10.50353"
                           zFract="0.39434835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.91779"
                           xFract="0.17277999"
                           y3="3.72061"
                           yFract="0.41944843"
                           z3="10.47452"
                           zFract="0.39325919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48843"
                           xFract="0.16101739"
                           y3="1.45356"
                           yFract="0.16386922"
                           z3="10.55142"
                           zFract="0.39614635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.48143"
                           xFract="0.41479389"
                           y3="3.86752"
                           yFract="0.43601055"
                           z3="4.16468"
                           zFract="0.15636026"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.0994"
                           xFract="0.40591498"
                           y3="1.63129"
                           yFract="0.18390587"
                           z3="4.16208"
                           zFract="0.15626265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83957"
                           xFract="0.15405666"
                           y3="3.91729"
                           yFract="0.44162144"
                           z3="4.06322"
                           zFract="0.15255101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50592"
                           xFract="0.14791818"
                           y3="1.71624"
                           yFract="0.19348284"
                           z3="4.16237"
                           zFract="0.15627353"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.13931"
                           xFract="0.06289189"
                           y3="0.85761"
                           yFract="0.09668392"
                           z3="1.97949"
                           zFract="0.07431869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.41382"
                           xFract="0.06222089"
                           y3="3.07703"
                           yFract="0.3468935"
                           z3="1.93479"
                           zFract="0.07264046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72507"
                           xFract="0.30797239"
                           y3="0.98843"
                           yFract="0.11143211"
                           z3="1.95399"
                           zFract="0.07336131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01564"
                           xFract="0.31657265"
                           y3="3.07119"
                           yFract="0.34623512"
                           z3="1.95507"
                           zFract="0.07340186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.81297"
                           xFract="0.23931741"
                           y3="2.35865"
                           yFract="0.26590587"
                           z3="26.4510"
                           zFract="0.99308598"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.4162"
                           xFract="0.22164898"
                           y3="0.25282"
                           yFract="0.02850203"
                           z3="26.49547"
                           zFract="0.99475557"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44756"
                           xFract="0.98534974"
                           y3="2.34717"
                           yFract="0.26461166"
                           z3="26.42282"
                           zFract="0.99202797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74249"
                           xFract="0.10520071"
                           y3="2.88382"
                           yFract="0.32511168"
                           z3="15.0950"
                           zFract="0.56673218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35856"
                           xFract="0.09840681"
                           y3="0.60731"
                           yFract="0.06846598"
                           z3="14.84152"
                           zFract="0.55721543"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.6081"
                           xFract="0.97003191"
                           y3="4.62903"
                           yFract="0.5218605"
                           z3="26.49765"
                           zFract="0.99483742"/>
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                           id="a34"
                           x3="6.44786"
                           xFract="0.34618107"
                           y3="5.0266"
                           yFract="0.56668113"
                           z3="14.88521"
                           zFract="0.55885574"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.80216"
                           xFract="0.34947615"
                           y3="7.31386"
                           yFract="0.82453875"
                           z3="14.7088"
                           zFract="0.55223254"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.46199"
                           xFract="0.26056019"
                           y3="6.57003"
                           yFract="0.74068198"
                           z3="12.5587"
                           zFract="0.47150841"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.21962"
                           xFract="0.25845044"
                           y3="4.45561"
                           yFract="0.50230974"
                           z3="12.61338"
                           zFract="0.47356133"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="4.00339"
                           xFract="0.01786957"
                           y3="6.61706"
                           yFract="0.74598398"
                           z3="12.47559"
                           zFract="0.46838809"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="12.79465"
                           xFract="0.99674449"
                           y3="4.47825"
                           yFract="0.50486209"
                           z3="12.57234"
                           zFract="0.47202051"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.93346"
                           xFract="0.41196141"
                           y3="8.16481"
                           yFract="0.92047185"
                           z3="10.43177"
                           zFract="0.39165417"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.62726"
                           xFract="0.417585"
                           y3="5.80264"
                           yFract="0.65416914"
                           z3="10.48207"
                           zFract="0.39354265"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.40703"
                           xFract="0.16769558"
                           y3="8.1223"
                           yFract="0.91567942"
                           z3="10.50858"
                           zFract="0.39453795"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.18588"
                           xFract="0.17566809"
                           y3="5.86577"
                           yFract="0.6612862"
                           z3="10.46678"
                           zFract="0.3929686"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.89078"
                           xFract="0.40446647"
                           y3="8.22385"
                           yFract="0.92712781"
                           z3="4.13812"
                           zFract="0.15536308"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.69008"
                           xFract="0.40860371"
                           y3="6.07078"
                           yFract="0.6843983"
                           z3="4.0979"
                           zFract="0.15385305"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.32135"
                           xFract="0.15358537"
                           y3="8.22422"
                           yFract="0.92716952"
                           z3="4.17624"
                           zFract="0.15679428"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.09993"
                           xFract="0.15684167"
                           y3="6.05089"
                           yFract="0.68215597"
                           z3="4.23845"
                           zFract="0.15912991"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.74884"
                           xFract="0.06850383"
                           y3="5.27789"
                           yFract="0.59501068"
                           z3="2.08203"
                           zFract="0.07816849"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.9636"
                           xFract="0.061364"
                           y3="7.50858"
                           yFract="0.84649079"
                           z3="2.19196"
                           zFract="0.08229574"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.39363"
                           xFract="0.32340046"
                           y3="5.33681"
                           yFract="0.60165311"
                           z3="2.08393"
                           zFract="0.07823983"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.51243"
                           xFract="0.3055773"
                           y3="7.59082"
                           yFract="0.85576224"
                           z3="2.08933"
                           zFract="0.07844257"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.12701"
                           xFract="0.21023111"
                           y3="6.88269"
                           yFract="0.77593017"
                           z3="0.01534"
                           zFract="0.00057593"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="4.99247"
                           xFract="0.22074656"
                           y3="4.73106"
                           yFract="0.533363"
                           z3="26.62461"
                           zFract="0.99960405"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="13.78611"
                           xFract="0.96388401"
                           y3="6.77847"
                           yFract="0.76418077"
                           z3="0.0784"
                           zFract="0.00294348"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.23755"
                           xFract="0.10490989"
                           y3="7.21055"
                           yFract="0.81289195"
                           z3="14.68275"
                           zFract="0.55125451"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.94486"
                           xFract="0.09887259"
                           y3="5.07865"
                           yFract="0.57254907"
                           z3="14.81973"
                           zFract="0.55639734"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.95325"
                           xFract="0.47037999"
                           y3="0.23451"
                           yFract="0.02643783"
                           z3="26.55226"
                           zFract="0.99688772"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.19377"
                           xFract="0.86198568"
                           y3="0.63203"
                           yFract="0.07125283"
                           z3="14.73069"
                           zFract="0.55305439"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="10.38667"
                           xFract="0.84823258"
                           y3="2.94218"
                           yFract="0.33169098"
                           z3="14.83645"
                           zFract="0.55702508"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="9.09151"
                           xFract="0.75821404"
                           y3="2.29587"
                           yFract="0.25882828"
                           z3="12.73047"
                           zFract="0.4779574"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.88878"
                           xFract="0.76728428"
                           y3="0.05177"
                           yFract="0.00583637"
                           z3="12.66154"
                           zFract="0.47536947"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="6.51943"
                           xFract="0.51266932"
                           y3="2.19698"
                           yFract="0.24767977"
                           z3="12.56144"
                           zFract="0.47161128"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="5.17958"
                           xFract="0.49874308"
                           y3="0.12335"
                           yFract="0.01390604"
                           z3="12.60085"
                           zFract="0.4730909"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="11.40756"
                           xFract="0.90969331"
                           y3="3.62007"
                           yFract="0.40811391"
                           z3="10.51477"
                           zFract="0.39477035"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="10.2369"
                           xFract="0.91571949"
                           y3="1.48552"
                           yFract="0.16747228"
                           z3="10.55287"
                           zFract="0.39620079"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="8.9418"
                           xFract="0.6702714"
                           y3="3.59671"
                           yFract="0.40548038"
                           z3="10.53241"
                           zFract="0.39543264"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="7.72322"
                           xFract="0.67556875"
                           y3="1.39209"
                           yFract="0.15693931"
                           z3="10.46812"
                           zFract="0.39301891"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="6.40155"
                           xFract="0.58333343"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="7.68186"
                           xFract="0.58333354"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="8.96217"
                           xFract="0.83333353"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="10.24248"
                           xFract="0.83333365"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="8.96217"
                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.68186"
                           xFract="0.75000032"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a82"
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a83"
                           x3="5.12124"
                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.47736"
                           xFract="0.41374152"
                           y3="3.87914"
                           yFract="0.43732055"
                           z3="4.1614"
                           zFract="0.15623712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09833"
                           xFract="0.40574456"
                           y3="1.63246"
                           yFract="0.18403778"
                           z3="4.16363"
                           zFract="0.15632084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82948"
                           xFract="0.15237371"
                           y3="3.92967"
                           yFract="0.44301712"
                           z3="4.06133"
                           zFract="0.15248005"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.14755853"
                           y3="1.7159"
                           yFract="0.19344451"
                           z3="4.15686"
                           zFract="0.15606667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.13628"
                           xFract="0.0619839"
                           y3="0.86847"
                           yFract="0.09790824"
                           z3="1.97854"
                           zFract="0.07428303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.41078"
                           xFract="0.06139309"
                           y3="3.08645"
                           yFract="0.34795547"
                           z3="1.93489"
                           zFract="0.07264421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7374"
                           xFract="0.30883968"
                           y3="0.9944"
                           yFract="0.11210514"
                           z3="1.95348"
                           zFract="0.07334216"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.31619368"
                           y3="3.07483"
                           yFract="0.34664548"
                           z3="1.95181"
                           zFract="0.07327947"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.80574"
                           xFract="0.2392716"
                           y3="2.34694"
                           yFract="0.26458573"
                           z3="26.45248"
                           zFract="0.99314154"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.22233905"
                           y3="0.2522"
                           yFract="0.02843214"
                           z3="26.50115"
                           zFract="0.99496882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.44899"
                           xFract="0.98536197"
                           y3="2.34943"
                           yFract="0.26486644"
                           z3="26.42911"
                           zFract="0.99226413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73616"
                           xFract="0.10457481"
                           y3="2.88396"
                           yFract="0.32512747"
                           z3="15.08035"
                           zFract="0.56618215"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.09862993"
                           y3="0.60763"
                           yFract="0.06850206"
                           z3="14.84302"
                           zFract="0.55727175"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.60277"
                           xFract="0.96948899"
                           y3="4.62943"
                           yFract="0.52190559"
                           z3="26.49044"
                           zFract="0.99456672"/>
                     <atom elementType="Cu"
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                           xFract="0.34616343"
                           y3="5.03346"
                           yFract="0.56745451"
                           z3="14.87926"
                           zFract="0.55863236"/>
                     <atom elementType="Cu"
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                           xFract="0.35005893"
                           y3="7.31135"
                           yFract="0.82425578"
                           z3="14.69548"
                           zFract="0.55173245"/>
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                           xFract="0.2605779"
                           y3="6.57221"
                           yFract="0.74092775"
                           z3="12.5718"
                           zFract="0.47200024"/>
                     <atom elementType="Cu"
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                           xFract="0.25865409"
                           y3="4.44907"
                           yFract="0.50157244"
                           z3="12.61326"
                           zFract="0.47355683"/>
                     <atom elementType="Cu"
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                           xFract="0.01715044"
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                           yFract="0.74688136"
                           z3="12.47409"
                           zFract="0.46833178"/>
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                           xFract="0.99821822"
                           y3="4.46901"
                           yFract="0.50382041"
                           z3="12.56598"
                           zFract="0.47178173"/>
                     <atom elementType="Cu"
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                           xFract="0.41270388"
                           y3="8.16184"
                           yFract="0.92013702"
                           z3="10.43186"
                           zFract="0.39165755"/>
                     <atom elementType="Cu"
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                           xFract="0.41889027"
                           y3="5.79748"
                           yFract="0.65358742"
                           z3="10.48634"
                           zFract="0.39370297"/>
                     <atom elementType="Cu"
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                           xFract="0.16799387"
                           y3="8.12191"
                           yFract="0.91563545"
                           z3="10.51445"
                           zFract="0.39475834"/>
                     <atom elementType="Cu"
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                           xFract="0.17634577"
                           y3="5.85328"
                           yFract="0.65987812"
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                           zFract="0.39322503"/>
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                           xFract="0.08333344"
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                           zFract="0.31398164"/>
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                           xFract="0.08333355"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
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                           xFract="0.33333366"
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                           xFract="0.25000044"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                           xFract="0.00000033"
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                           xFract="0.00000022"
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                           yFract="0.92756072"
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                           yFract="0.68452682"
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                           xFract="0.15619962"
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                           xFract="0.06773353"
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                           xFract="0.20993398"
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                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
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                     <scalar units="unit:dalton">8133.888000000013</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="10.0613"
                           xFract="0.97296041"
                           y3="0.16589"
                           yFract="0.01870185"
                           z3="26.47404"
                           zFract="0.993951"/>
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                           x3="4.14968"
                           xFract="0.37065984"
                           y3="0.61177"
                           yFract="0.06896879"
                           z3="14.75876"
                           zFract="0.55410826"/>
                     <atom elementType="Cu"
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                           x3="5.31462"
                           xFract="0.35454841"
                           y3="2.91533"
                           yFract="0.32866401"
                           z3="14.86776"
                           zFract="0.55820059"/>
                     <atom elementType="Cu"
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                           x3="3.85673"
                           xFract="0.25174968"
                           y3="2.21389"
                           yFract="0.24958614"
                           z3="12.77284"
                           zFract="0.47954816"/>
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                           x3="7.77065"
                           xFract="0.26256383"
                           y3="8.80115"
                           yFract="0.99221057"
                           z3="12.71819"
                           zFract="0.47749636"/>
                     <atom elementType="Cu"
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                           xFract="0.00480293"
                           y3="2.22289"
                           yFract="0.25060077"
                           z3="12.78539"
                           zFract="0.48001934"/>
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                           x3="5.33582"
                           xFract="0.02499206"
                           y3="8.79854"
                           yFract="0.99191633"
                           z3="12.57012"
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                           xFract="0.42540706"
                           y3="3.51057"
                           yFract="0.39576927"
                           z3="10.47253"
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                           xFract="0.41142651"
                           y3="1.3994"
                           yFract="0.15776341"
                           z3="10.50573"
                           zFract="0.39443095"/>
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                           x3="3.90242"
                           xFract="0.17167508"
                           y3="3.71359"
                           yFract="0.41865702"
                           z3="10.48017"
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                           xFract="0.16246004"
                           y3="1.43706"
                           yFract="0.16200907"
                           z3="10.5372"
                           zFract="0.39561247"/>
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                           y3="0.73919"
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                           z3="8.36295"
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                           xFract="0.33333332"
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                           xFract="0.33333343"
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                           z3="8.36295"
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                           y3="2.21756"
                           yFract="0.24999988"
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                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           xFract="0.41266083"
                           y3="3.89031"
                           yFract="0.43857981"
                           z3="4.15786"
                           zFract="0.15610421"/>
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                           x3="5.09707"
                           xFract="0.40555108"
                           y3="1.63371"
                           yFract="0.1841787"
                           z3="4.16488"
                           zFract="0.15636777"/>
                     <atom elementType="Cu"
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                           x3="3.81974"
                           xFract="0.15078637"
                           y3="3.94096"
                           yFract="0.44428991"
                           z3="4.06004"
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                           x3="2.49865"
                           xFract="0.14729464"
                           y3="1.71471"
                           yFract="0.19331035"
                           z3="4.15097"
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                           xFract="0.06056995"
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                           yFract="0.34903549"
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                           zFract="0.07264834"/>
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                           x3="3.74938"
                           xFract="0.30970549"
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                           yFract="0.11271279"
                           z3="1.95364"
                           zFract="0.07334817"/>
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                           x3="5.01243"
                           xFract="0.31582465"
                           y3="3.0789"
                           yFract="0.34710431"
                           z3="1.94893"
                           zFract="0.07317134"/>
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                           x3="3.79816"
                           xFract="0.2391392"
                           y3="2.33616"
                           yFract="0.26337043"
                           z3="26.45414"
                           zFract="0.99320386"/>
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                           x3="2.42956"
                           xFract="0.22306778"
                           y3="0.25079"
                           yFract="0.02827318"
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                           zFract="0.99519259"/>
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                           xFract="0.98531383"
                           y3="2.35212"
                           yFract="0.2651697"
                           z3="26.43577"
                           zFract="0.99251417"/>
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                           x3="2.7297"
                           xFract="0.10394861"
                           y3="2.88388"
                           yFract="0.32511845"
                           z3="15.06477"
                           zFract="0.56559721"/>
                     <atom elementType="Cu"
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                           x3="1.36419"
                           xFract="0.0989035"
                           y3="0.60825"
                           yFract="0.06857196"
                           z3="14.84419"
                           zFract="0.55731567"/>
                     <atom elementType="Cu"
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                           xFract="0.96895963"
                           y3="4.62952"
                           yFract="0.52191574"
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                           zFract="0.9943133"/>
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                           xFract="0.3461458"
                           y3="5.04103"
                           yFract="0.56830792"
                           z3="14.87271"
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                     <atom elementType="Cu"
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                           x3="7.81108"
                           xFract="0.35063169"
                           y3="7.30881"
                           yFract="0.82396943"
                           z3="14.68219"
                           zFract="0.55123349"/>
                     <atom elementType="Cu"
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                           xFract="0.26065437"
                           y3="6.57456"
                           yFract="0.74119268"
                           z3="12.58515"
                           zFract="0.47250145"/>
                     <atom elementType="Cu"
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                           xFract="0.2588767"
                           y3="4.44183"
                           yFract="0.50075623"
                           z3="12.61336"
                           zFract="0.47356058"/>
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                           xFract="0.01639863"
                           y3="6.63304"
                           yFract="0.74778551"
                           z3="12.47309"
                           zFract="0.46829423"/>
                     <atom elementType="Cu"
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                           x3="12.8149"
                           xFract="0.99979705"
                           y3="4.45917"
                           yFract="0.50271108"
                           z3="12.5598"
                           zFract="0.4715497"/>
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                           xFract="0.41348503"
                           y3="8.15808"
                           yFract="0.91971313"
                           z3="10.43248"
                           zFract="0.39168083"/>
                     <atom elementType="Cu"
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                           x3="7.64859"
                           xFract="0.42022781"
                           y3="5.7927"
                           yFract="0.65304854"
                           z3="10.4905"
                           zFract="0.39385915"/>
                     <atom elementType="Cu"
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                           xFract="0.16832318"
                           y3="8.12116"
                           yFract="0.9155509"
                           z3="10.51987"
                           zFract="0.39496183"/>
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                           xFract="0.17700215"
                           y3="5.84096"
                           yFract="0.6584892"
                           z3="10.48005"
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                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
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                           xFract="0.08333355"
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                           yFract="0.83333332"
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                           zFract="0.31398164"/>
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                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
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                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           zFract="0.23548614"/>
                     <atom elementType="Cu"
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                           yFract="0.49999977"
                           z3="6.27221"
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                           xFract="0.00000033"
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                           yFract="0.74999965"
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                           xFract="0.00000022"
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                           yFract="0.49999977"
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                           yFract="0.92809734"
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                           xFract="0.40996954"
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                           yFract="0.6846249"
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                           xFract="0.1506594"
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                           yFract="0.92957306"
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                           xFract="0.15558882"
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                           zFract="0.15915281"/>
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                           xFract="0.06693893"
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                           yFract="0.59612339"
                           z3="2.08511"
                           zFract="0.07828413"/>
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                           xFract="0.06113401"
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                           yFract="0.84534765"
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                           xFract="0.32421867"
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                           yFract="0.59957538"
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                           xFract="0.30418703"
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                           xFract="0.22223593"
                           y3="4.71238"
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                           xFract="0.10330179"
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                           xFract="0.09987369"
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                     <bond atomRefs2="a103 a128" order="S"/>
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                     <bond atomRefs2="a105 a106" order="S"/>
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                     <bond atomRefs2="a105 a110" order="S"/>
                     <bond atomRefs2="a106 a107" order="S"/>
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                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a109" order="S"/>
                     <bond atomRefs2="a107 a110" order="S"/>
                     <bond atomRefs2="a107 a108" order="S"/>
                     <bond atomRefs2="a108 a113" order="S"/>
                     <bond atomRefs2="a108 a115" order="S"/>
                     <bond atomRefs2="a108 a110" order="S"/>
                     <bond atomRefs2="a108 a114" order="S"/>
                     <bond atomRefs2="a108 a109" order="S"/>
                     <bond atomRefs2="a109 a112" order="S"/>
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                     <bond atomRefs2="a109 a110" order="S"/>
                     <bond atomRefs2="a109 a111" order="S"/>
                     <bond atomRefs2="a110 a113" order="S"/>
                     <bond atomRefs2="a110 a112" order="S"/>
                     <bond atomRefs2="a110 a111" order="S"/>
                     <bond atomRefs2="a111 a112" order="S"/>
                     <bond atomRefs2="a112 a118" order="S"/>
                     <bond atomRefs2="a112 a114" order="S"/>
                     <bond atomRefs2="a112 a113" order="S"/>
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                     <bond atomRefs2="a112 a117" order="S"/>
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                     <bond atomRefs2="a114 a115" order="S"/>
                     <bond atomRefs2="a114 a119" order="S"/>
                     <bond atomRefs2="a116 a123" order="S"/>
                     <bond atomRefs2="a116 a118" order="S"/>
                     <bond atomRefs2="a116 a117" order="S"/>
                     <bond atomRefs2="a117 a122" order="S"/>
                     <bond atomRefs2="a117 a123" order="S"/>
                     <bond atomRefs2="a117 a119" order="S"/>
                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s5;;s4s8;s8s9;s6s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s20s21;s16s18s21s22;;s22s23s24;s21s23s24s25;s21s22s25s26;;s28;s1;s3s4;s6s31;s30;s3;s5s34;s5s7s35;s4s8s10s34s36;s7s36s37;;s5;s8s36;s5s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s8s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s7s34s35s36s38;s3s31s34s37s63;s28s29;;s66;s66s67;s66s68;s3s4s8s9s37s68s69;s2s4s9s70;s39;s68s72;s8s41s68s72s73;s8s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s80s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s87s88;s87s88s89;s85s86s89s90;s1s30;s1s65s92;s28s61s65s92s93;s3s34s67s68;s2s3s66s69s70s71s95;s61s92s94;s39s67;s98;s39s99;s39s67s68s72s98s100;s5s35s36s40s100s101;s34s36s37s41s68s70s74s95s101s102;;s39s72s100s104;s40s100s104s105;s40s41s72s74s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120;s62s116s117s118s121s122;s33;s30s33s92s97s124;s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.06738"
                           xFract="0.97394071"
                           y3="0.15903"
                           yFract="0.01792848"
                           z3="26.47827"
                           zFract="0.99410981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14838"
                           xFract="0.37067441"
                           y3="0.60926"
                           yFract="0.06868582"
                           z3="14.75212"
                           zFract="0.55385896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.31839"
                           xFract="0.35451232"
                           y3="2.9225"
                           yFract="0.32947233"
                           z3="14.86532"
                           zFract="0.55810899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85661"
                           xFract="0.25231631"
                           y3="2.20363"
                           yFract="0.24842946"
                           z3="12.7671"
                           zFract="0.47933265"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.76851"
                           xFract="0.26257135"
                           y3="8.79731"
                           yFract="0.99177766"
                           z3="12.70934"
                           zFract="0.47716409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33647"
                           xFract="0.00552826"
                           y3="2.21676"
                           yFract="0.24990969"
                           z3="12.77993"
                           zFract="0.47981435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33251"
                           xFract="0.02481771"
                           y3="8.7959"
                           yFract="0.99161871"
                           z3="12.56572"
                           zFract="0.47177197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.39343"
                           xFract="0.42659286"
                           y3="3.50578"
                           yFract="0.39522926"
                           z3="10.47556"
                           zFract="0.39329824"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02278"
                           xFract="0.4117181"
                           y3="1.39563"
                           yFract="0.1573384"
                           z3="10.50669"
                           zFract="0.39446699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.89375"
                           xFract="0.1710755"
                           y3="3.70921"
                           yFract="0.41816324"
                           z3="10.48341"
                           zFract="0.39359296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.49678"
                           xFract="0.16318772"
                           y3="1.42952"
                           yFract="0.16115904"
                           z3="10.53046"
                           zFract="0.39535942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46755"
                           xFract="0.41155379"
                           y3="3.90096"
                           yFract="0.43978046"
                           z3="4.15416"
                           zFract="0.1559653"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09563"
                           xFract="0.40533439"
                           y3="1.63506"
                           yFract="0.18433089"
                           z3="4.16584"
                           zFract="0.15640381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8104"
                           xFract="0.14930516"
                           y3="3.95106"
                           yFract="0.44542855"
                           z3="4.05936"
                           zFract="0.15240609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49578"
                           xFract="0.1471266"
                           y3="1.71272"
                           yFract="0.193086"
                           z3="4.14474"
                           zFract="0.15561163"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.13011"
                           xFract="0.06014592"
                           y3="0.89039"
                           yFract="0.10037942"
                           z3="1.97739"
                           zFract="0.07423985"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40516"
                           xFract="0.05975875"
                           y3="3.10571"
                           yFract="0.35012678"
                           z3="1.93512"
                           zFract="0.07265285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.76093"
                           xFract="0.31056315"
                           y3="1.00458"
                           yFract="0.1132528"
                           z3="1.95446"
                           zFract="0.07337896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01132"
                           xFract="0.31546262"
                           y3="3.0834"
                           yFract="0.34761163"
                           z3="1.94647"
                           zFract="0.07307898"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.79025"
                           xFract="0.23891933"
                           y3="2.32636"
                           yFract="0.26226561"
                           z3="26.45595"
                           zFract="0.99327182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.43612"
                           xFract="0.2238317"
                           y3="0.2486"
                           yFract="0.02802629"
                           z3="26.51333"
                           zFract="0.99542612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.45071"
                           xFract="0.98520521"
                           y3="2.35519"
                           yFract="0.2655158"
                           z3="26.44279"
                           zFract="0.99277774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72313"
                           xFract="0.10332407"
                           y3="2.88358"
                           yFract="0.32508463"
                           z3="15.04828"
                           zFract="0.5649781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36802"
                           xFract="0.09922557"
                           y3="0.60917"
                           yFract="0.06867567"
                           z3="14.84499"
                           zFract="0.55734571"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.59199"
                           xFract="0.96844496"
                           y3="4.62928"
                           yFract="0.52188868"
                           z3="26.4774"
                           zFract="0.99407715"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.46043"
                           xFract="0.34612988"
                           y3="5.04928"
                           yFract="0.569238"
                           z3="14.86558"
                           zFract="0.55811875"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.81532"
                           xFract="0.35118827"
                           y3="7.30628"
                           yFract="0.82368421"
                           z3="14.66902"
                           zFract="0.55073903"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.4684"
                           xFract="0.26079369"
                           y3="6.57699"
                           yFract="0.74146663"
                           z3="12.59862"
                           zFract="0.47300718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.21393"
                           xFract="0.25911641"
                           y3="4.43394"
                           yFract="0.49986674"
                           z3="12.61366"
                           zFract="0.47357184"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.99421"
                           xFract="0.01562328"
                           y3="6.64101"
                           yFract="0.74868402"
                           z3="12.47257"
                           zFract="0.46827471"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.5835"
                           xFract="0.00145956"
                           y3="4.44886"
                           yFract="0.50154877"
                           z3="12.55384"
                           zFract="0.47132594"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.95091"
                           xFract="0.41430094"
                           y3="8.15353"
                           yFract="0.91920018"
                           z3="10.4336"
                           zFract="0.39172288"/>
                     <atom elementType="Cu"
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                           x3="7.65999"
                           xFract="0.42158771"
                           y3="5.78832"
                           yFract="0.65255476"
                           z3="10.49459"
                           zFract="0.39401271"/>
                     <atom elementType="Cu"
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                           x3="6.41585"
                           xFract="0.16868917"
                           y3="8.11995"
                           yFract="0.91541449"
                           z3="10.52479"
                           zFract="0.39514655"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.18478"
                           xFract="0.17764068"
                           y3="5.82887"
                           yFract="0.65712622"
                           z3="10.4861"
                           zFract="0.39369396"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
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                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
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                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
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                           zFract="0.23548614"/>
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                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.00000022"
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                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           y3="8.23812"
                           yFract="0.92873656"
                           z3="4.12251"
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                           yFract="0.68470043"
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                           y3="8.25683"
                           yFract="0.93084586"
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                           xFract="0.15501127"
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                           yFract="0.68576016"
                           z3="4.23869"
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                           xFract="0.06612464"
                           y3="5.29313"
                           yFract="0.59672879"
                           z3="2.08617"
                           zFract="0.07832393"/>
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                           xFract="0.06102077"
                           y3="7.49359"
                           yFract="0.84480088"
                           z3="2.17676"
                           zFract="0.08172507"/>
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                           xFract="0.32451778"
                           y3="5.30909"
                           yFract="0.59852806"
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                           zFract="0.07850902"/>
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                           y3="7.59422"
                           yFract="0.85614555"
                           z3="2.07791"
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                           xFract="0.20949951"
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                           y3="6.75704"
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                           yFract="0.81442403"
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                           zFract="0.31398164"/>
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                           xFract="0.83333365"
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                           yFract="0.33333355"
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                           zFract="0.31398164"/>
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                           xFract="0.75000043"
                           y3="2.21756"
                           yFract="0.24999988"
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                           zFract="0.23548614"/>
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                           xFract="0.75000032"
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                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000032"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           xFract="0.50000021"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.23548614"/>
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                           yFract="0.43472648"
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                           yFract="0.43321694"
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                           xFract="0.66970425"
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                           yFract="0.74999965"
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                           yFract="0.49999977"
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                     <bond atomRefs2="a117 a118" order="S"/>
                     <bond atomRefs2="a118 a121" order="S"/>
                     <bond atomRefs2="a118 a123" order="S"/>
                     <bond atomRefs2="a118 a119" order="S"/>
                     <bond atomRefs2="a119 a120" order="S"/>
                     <bond atomRefs2="a119 a121" order="S"/>
                     <bond atomRefs2="a119 a122" order="S"/>
                     <bond atomRefs2="a120 a122" order="S"/>
                     <bond atomRefs2="a120 a121" order="S"/>
                     <bond atomRefs2="a121 a123" order="S"/>
                     <bond atomRefs2="a122 a123" order="S"/>
                     <bond atomRefs2="a124 a125" order="S"/>
                     <bond atomRefs2="a124 a126" order="S"/>
                     <bond atomRefs2="a125 a126" order="S"/>
                     <bond atomRefs2="a127 a128" order="S"/>
                  </bondArray>
                  <formula concise="Cu128">
                     <atomArray count="128" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">8133.888000000013</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/128Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128/rA:128CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s5;;s4s8;s8s9;s6s9s10;s11;s10s11s12;s9s11s12s13;s8s9s10s13s14;s13s14s15;s12s14s16;s12s13s16s17;s12s17s18;;s16s20;s20s21;s16s18s21s22;;s22s23s24;s21s23s24s25;s21s22s25s26;;s28;s1;s3s4;s6s31;s30;s3;s5s34;s5s7s35;s4s8s10s34s36;s7s36s37;s4s6s10s37s38;s5;s8s36;s5s7s36s40s41;s8s10s36s37s38s41s42;s10s13s15s43;s42s43s44;s15s41s43s44s45;s40s41s42s45s46;s45s46s47;s15s16s20s22s44s46s48;s44s45s48s49;s13s16s18s22s44s49s50;;s20s48s52;s48s52s53;s20s22s48s49s50s53s54;s22s25s27s55;s54s55s56;s20s27s53s55s56s57;s52s53s54s57s58;s57s58s59;s28;;s7s34s35s36s38;s3s31s34s37s63;s28s29;;s66;s66s67;s66s68;s3s4s8s9s37s68s69;s2s4s9s70;;s68s72;s8s41s68s72s73;s8s69s70s73s74;s9s14s15s75;s8s15s46s74s75s76;s73s75s76s77;s72s73s74s77s78;s77s78s79;s76s78s80;s15s16s21s49s76s77s80s81;s14s16s17s21s76s81s82;;s80s84;s20s53s84s85;s20s21s80s81s82s85s86;s21s26s27s87;s20s27s58s86s87s88;s87s88s89;s85s86s89s90;s1s30;s1s65s92;s28s61s65s92s93;s3s34s67s68;s2s3s66s69s70s71s95;s61s92s94;s67;s98;s99;s67s68s72s98s100;s5s35s36s40s100s101;s34s36s37s41s68s70s74s95s101s102;;s72s100s104;s40s100s104s105;s40s41s72s74s101s102s105s106;s41s46s47s74s77s79s107;s40s47s106s107s108;s72s79s105s107s108s109;s104s105s106s109s110;s109s110s111;s79s80s84s86s108s110s112;s47s48s52s53s108s109s112s113;s20s46s48s49s77s80s82s86s108s113s114;;s84s112s116;s52s112s116s117;s52s53s84s86s112s114s117s118;s53s58s59s86s89s91s119;s52s59s118s119s120;s84s91s117s119s120;s62s116s117s118s121s122;s33;s30s33s92s97s124;s97s124s125;s35s98s99s100s102;s34s35s67s95s98s101s102s103s127;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.07332"
                           xFract="0.97490226"
                           y3="0.15226"
                           yFract="0.01716525"
                           z3="26.48288"
                           zFract="0.99428289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14608"
                           xFract="0.37056428"
                           y3="0.60723"
                           yFract="0.06845697"
                           z3="14.74566"
                           zFract="0.55361643"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.32176"
                           xFract="0.35446086"
                           y3="2.92925"
                           yFract="0.3302333"
                           z3="14.86232"
                           zFract="0.55799635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.8566"
                           xFract="0.25286492"
                           y3="2.19388"
                           yFract="0.24733028"
                           z3="12.76112"
                           zFract="0.47910814"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.76666"
                           xFract="0.26258295"
                           y3="8.7939"
                           yFract="0.99139323"
                           z3="12.70007"
                           zFract="0.47681605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34067"
                           xFract="0.00629061"
                           y3="2.21051"
                           yFract="0.24920509"
                           z3="12.77414"
                           zFract="0.47959696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32835"
                           xFract="0.02453613"
                           y3="8.79369"
                           yFract="0.99136956"
                           z3="12.56191"
                           zFract="0.47162892"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4030"
                           xFract="0.42776"
                           y3="3.50165"
                           yFract="0.39476366"
                           z3="10.47867"
                           zFract="0.393415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02416"
                           xFract="0.4120304"
                           y3="1.39248"
                           yFract="0.15698328"
                           z3="10.50754"
                           zFract="0.39449891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.88455"
                           xFract="0.17045743"
                           y3="3.70424"
                           yFract="0.41760294"
                           z3="10.48686"
                           zFract="0.39372249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50017"
                           xFract="0.1639144"
                           y3="1.4225"
                           yFract="0.16036763"
                           z3="10.52397"
                           zFract="0.39511576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.46178"
                           xFract="0.41042282"
                           y3="3.91103"
                           yFract="0.44091571"
                           z3="4.15038"
                           zFract="0.15582338"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09405"
                           xFract="0.40509784"
                           y3="1.63652"
                           yFract="0.18449549"
                           z3="4.16647"
                           zFract="0.15642747"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8015"
                           xFract="0.14793624"
                           y3="3.95993"
                           yFract="0.44642852"
                           z3="4.05929"
                           zFract="0.15240346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49345"
                           xFract="0.147053"
                           y3="1.70999"
                           yFract="0.19277823"
                           z3="4.13819"
                           zFract="0.15536571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.12701"
                           xFract="0.0592249"
                           y3="0.90136"
                           yFract="0.10161614"
                           z3="1.97721"
                           zFract="0.07423309"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40265"
                           xFract="0.05896466"
                           y3="3.11545"
                           yFract="0.35122483"
                           z3="1.93528"
                           zFract="0.07265886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.77196"
                           xFract="0.31140498"
                           y3="1.00875"
                           yFract="0.11372291"
                           z3="1.95594"
                           zFract="0.07343452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01052"
                           xFract="0.31510662"
                           y3="3.08833"
                           yFract="0.34816742"
                           z3="1.94448"
                           zFract="0.07300427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.78209"
                           xFract="0.23861869"
                           y3="2.31756"
                           yFract="0.26127353"
                           z3="26.45789"
                           zFract="0.99334466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.44253"
                           xFract="0.22462494"
                           y3="0.24563"
                           yFract="0.02769146"
                           z3="26.51982"
                           zFract="0.99566978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.45099"
                           xFract="0.9850409"
                           y3="2.35859"
                           yFract="0.26589911"
                           z3="26.45015"
                           zFract="0.99305406"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71652"
                           xFract="0.10270578"
                           y3="2.8831"
                           yFract="0.32503051"
                           z3="15.03088"
                           zFract="0.56432483"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3725"
                           xFract="0.09959589"
                           y3="0.61036"
                           yFract="0.06880983"
                           z3="14.84539"
                           zFract="0.55736073"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.58657"
                           xFract="0.96794792"
                           y3="4.62871"
                           yFract="0.52182442"
                           z3="26.47161"
                           zFract="0.99385976"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.46543"
                           xFract="0.34611693"
                           y3="5.05817"
                           yFract="0.57024022"
                           z3="14.85789"
                           zFract="0.55783003"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.81938"
                           xFract="0.35172501"
                           y3="7.30379"
                           yFract="0.82340349"
                           z3="14.65606"
                           zFract="0.55025245"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="6.47187"
                           xFract="0.26099663"
                           y3="6.5794"
                           yFract="0.74173832"
                           z3="12.61213"
                           zFract="0.4735144"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.21168"
                           xFract="0.25937361"
                           y3="4.42548"
                           yFract="0.49891299"
                           z3="12.61414"
                           zFract="0.47358987"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="3.99063"
                           xFract="0.01483409"
                           y3="6.64881"
                           yFract="0.74956336"
                           z3="12.47252"
                           zFract="0.46827283"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="2.59505"
                           xFract="0.00318697"
                           y3="4.43822"
                           yFract="0.50034925"
                           z3="12.54815"
                           zFract="0.47111231"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.95655"
                           xFract="0.41515372"
                           y3="8.14817"
                           yFract="0.91859591"
                           z3="10.43522"
                           zFract="0.3917837"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="7.67175"
                           xFract="0.42295965"
                           y3="5.78435"
                           yFract="0.65210719"
                           z3="10.49863"
                           zFract="0.39416439"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.4190"
                           xFract="0.16909479"
                           y3="8.11821"
                           yFract="0.91521833"
                           z3="10.52916"
                           zFract="0.39531062"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.18432"
                           xFract="0.17825979"
                           y3="5.81709"
                           yFract="0.65579819"
                           z3="10.49176"
                           zFract="0.39390646"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.84093"
                           xFract="0.08333344"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.12124"
                           xFract="0.08333355"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.40155"
                           xFract="0.33333355"
                           y3="5.17431"
                           yFract="0.58333344"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.68186"
                           xFract="0.33333366"
                           y3="7.39187"
                           yFract="0.83333332"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.40155"
                           xFract="0.25000044"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.12124"
                           xFract="0.25000033"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="3.84093"
                           xFract="0.00000033"
                           y3="6.65268"
                           yFract="0.74999965"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="2.56062"
                           xFract="0.00000022"
                           y3="4.43512"
                           yFract="0.49999977"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="8.88323"
                           xFract="0.40255519"
                           y3="8.24468"
                           yFract="0.92947611"
                           z3="4.11809"
                           zFract="0.15461107"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="7.71885"
                           xFract="0.41123166"
                           y3="6.07399"
                           yFract="0.68476018"
                           z3="4.11584"
                           zFract="0.1545266"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.28783"
                           xFract="0.14781899"
                           y3="8.26846"
                           yFract="0.93215698"
                           z3="4.15858"
                           zFract="0.15613124"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.09986"
                           xFract="0.15447019"
                           y3="6.09284"
                           yFract="0.68688527"
                           z3="4.23787"
                           zFract="0.15910813"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="3.72802"
                           xFract="0.06529358"
                           y3="5.29878"
                           yFract="0.59736575"
                           z3="2.08685"
                           zFract="0.07834946"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="4.94759"
                           xFract="0.06090685"
                           y3="7.48896"
                           yFract="0.84427891"
                           z3="2.17047"
                           zFract="0.08148892"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="6.38599"
                           xFract="0.32473566"
                           y3="5.29989"
                           yFract="0.59749088"
                           z3="2.09313"
                           zFract="0.07858523"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="7.48763"
                           xFract="0.30288488"
                           y3="7.59563"
                           yFract="0.8563045"
                           z3="2.07311"
                           zFract="0.0778336"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="6.13671"
                           xFract="0.20937155"
                           y3="6.91474"
                           yFract="0.77954337"
                           z3="0.0130"
                           zFract="0.00048808"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="5.0003"
                           xFract="0.22374208"
                           y3="4.69148"
                           yFract="0.52890089"
                           z3="0.0022"
                           zFract="0.0000826"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="13.76718"
                           xFract="0.96356848"
                           y3="6.75128"
                           yFract="0.76111547"
                           z3="0.04837"
                           zFract="0.00181602"/>
                     <atom elementType="Cu"
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                           x3="5.21488"
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               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.07905"
                           xFract="0.97583485"
                           y3="0.14564"
                           yFract="0.01641894"
                           z3="26.48789"
                           zFract="0.99447099"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.14278"
                           xFract="0.37032777"
                           y3="0.60571"
                           yFract="0.06828561"
                           z3="14.73937"
                           zFract="0.55338027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.32471"
                           xFract="0.35439376"
                           y3="2.93555"
                           yFract="0.33094354"
                           z3="14.85876"
                           zFract="0.5578627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85672"
                           xFract="0.25339804"
                           y3="2.18463"
                           yFract="0.24628747"
                           z3="12.75489"
                           zFract="0.47887423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.76509"
                           xFract="0.26259652"
                           y3="8.79094"
                           yFract="0.99105953"
                           z3="12.69041"
                           zFract="0.47645337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34511"
                           xFract="0.00708091"
                           y3="2.20418"
                           yFract="0.24849147"
                           z3="12.76801"
                           zFract="0.47936682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32336"
                           xFract="0.02414928"
                           y3="8.79191"
                           yFract="0.99116889"
                           z3="12.55875"
                           zFract="0.47151028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.4127"
                           xFract="0.4289032"
                           y3="3.49817"
                           yFract="0.39437133"
                           z3="10.48185"
                           zFract="0.39353439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02613"
                           xFract="0.41236422"
                           y3="1.38997"
                           yFract="0.15670031"
                           z3="10.50825"
                           zFract="0.39452556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.87491"
                           xFract="0.16983022"
                           y3="3.69867"
                           yFract="0.416975"
                           z3="10.49044"
                           zFract="0.3938569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50382"
                           xFract="0.16463433"
                           y3="1.41605"
                           yFract="0.15964048"
                           z3="10.51775"
                           zFract="0.39488224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
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                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.45543"
                           xFract="0.40927018"
                           y3="3.92048"
                           yFract="0.44198107"
                           z3="4.1466"
                           zFract="0.15568146"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09235"
                           xFract="0.40484167"
                           y3="1.63812"
                           yFract="0.18467586"
                           z3="4.16678"
                           zFract="0.15643911"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79308"
                           xFract="0.1466869"
                           y3="3.96751"
                           yFract="0.44728307"
                           z3="4.05985"
                           zFract="0.15242449"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49167"
                           xFract="0.14707143"
                           y3="1.70658"
                           yFract="0.1923938"
                           z3="4.13135"
                           zFract="0.15510891"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.12395"
                           xFract="0.0583106"
                           y3="0.91228"
                           yFract="0.10284723"
                           z3="1.97729"
                           zFract="0.0742361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.40036"
                           xFract="0.05819262"
                           y3="3.12518"
                           yFract="0.35232176"
                           z3="1.9355"
                           zFract="0.07266712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.78241"
                           xFract="0.3122257"
                           y3="1.01229"
                           yFract="0.114122"
                           z3="1.95807"
                           zFract="0.07351449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.00998"
                           xFract="0.31475176"
                           y3="3.09369"
                           yFract="0.34877169"
                           z3="1.94298"
                           zFract="0.07294795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.77374"
                           xFract="0.23824087"
                           y3="2.3098"
                           yFract="0.2603987"
                           z3="26.45997"
                           zFract="0.99342275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.44875"
                           xFract="0.22544134"
                           y3="0.24192"
                           yFract="0.02727321"
                           z3="26.52656"
                           zFract="0.99592283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.45087"
                           xFract="0.98482175"
                           y3="2.36227"
                           yFract="0.26631398"
                           z3="26.45782"
                           zFract="0.99334203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7099"
                           xFract="0.10209609"
                           y3="2.88245"
                           yFract="0.32495723"
                           z3="15.0126"
                           zFract="0.56363852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37759"
                           xFract="0.10001167"
                           y3="0.6118"
                           yFract="0.06897217"
                           z3="14.84538"
                           zFract="0.55736035"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.58115"
                           xFract="0.96747061"
                           y3="4.62779"
                           yFract="0.5217207"
                           z3="26.4663"
                           zFract="0.9936604"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.47083"
                           xFract="0.34610921"
                           y3="5.06766"
                           yFract="0.57131009"
                           z3="14.84966"
                           zFract="0.55752104"/>
                     <atom elementType="Cu"
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                           xFract="0.35223562"
                           y3="7.3014"
                           yFract="0.82313405"
                           z3="14.64339"
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                     <atom elementType="Cu"
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                           xFract="0.2612624"
                           y3="6.5817"
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                           xFract="0.01404058"
                           y3="6.65634"
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                           zFract="0.46828747"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.15906008"/>
                     <atom elementType="Cu"
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                           z3="2.08712"
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                     <atom elementType="Cu"
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                           y3="7.48462"
                           yFract="0.84378963"
                           z3="2.16356"
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                     <atom elementType="Cu"
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                           z3="2.09497"
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                     <atom elementType="Cu"
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                           y3="7.59721"
                           yFract="0.85648263"
                           z3="2.06792"
                           zFract="0.07763874"/>
                     <atom elementType="Cu"
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                           y3="6.92224"
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                           z3="0.01271"
                           zFract="0.00047719"/>
                     <atom elementType="Cu"
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                           x3="5.0015"
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                           y3="4.68045"
                           yFract="0.52765741"
                           z3="0.00513"
                           zFract="0.0001926"/>
                     <atom elementType="Cu"
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                           x3="13.76337"
                           xFract="0.96348116"
                           y3="6.74623"
                           yFract="0.76054615"
                           z3="0.04037"
                           zFract="0.00151567"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="5.20948"
                           xFract="0.10076127"
                           y3="7.23553"
                           yFract="0.8157081"
                           z3="14.67448"
                           zFract="0.55094402"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.97486"
                           xFract="0.10120688"
                           y3="5.0892"
                           yFract="0.57373844"
                           z3="14.76273"
                           zFract="0.55425731"/>
                     <atom elementType="Cu"
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                           xFract="0.47575672"
                           y3="0.1897"
                           yFract="0.02138611"
                           z3="26.53483"
                           zFract="0.99623332"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.19305"
                           xFract="0.85834896"
                           y3="0.6953"
                           yFract="0.07838567"
                           z3="14.6945"
                           zFract="0.55169566"/>
                     <atom elementType="Cu"
                           id="a67"
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               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.242475667</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.242475666519669</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">26.635156134</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="10.08454"
                           xFract="0.97672936"
                           y3="0.13928"
                           yFract="0.01570194"
                           z3="26.49326"
                           zFract="0.9946726"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.1385"
                           xFract="0.36996345"
                           y3="0.60476"
                           yFract="0.06817851"
                           z3="14.73328"
                           zFract="0.55315163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.32723"
                           xFract="0.35431173"
                           y3="2.94137"
                           yFract="0.33159967"
                           z3="14.85464"
                           zFract="0.55770801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.85699"
                           xFract="0.25391537"
                           y3="2.17592"
                           yFract="0.24530554"
                           z3="12.74842"
                           zFract="0.47863132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.76379"
                           xFract="0.26261051"
                           y3="8.78844"
                           yFract="0.99077769"
                           z3="12.68036"
                           zFract="0.47607605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34971"
                           xFract="0.00789022"
                           y3="2.19779"
                           yFract="0.24777108"
                           z3="12.76154"
                           zFract="0.4791239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.31759"
                           xFract="0.02366091"
                           y3="8.79058"
                           yFract="0.99101895"
                           z3="12.55628"
                           zFract="0.47141755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.42243"
                           xFract="0.43001325"
                           y3="3.49533"
                           yFract="0.39405116"
                           z3="10.48511"
                           zFract="0.39365679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.02869"
                           xFract="0.41271956"
                           y3="1.3881"
                           yFract="0.15648949"
                           z3="10.50881"
                           zFract="0.39454659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.86495"
                           xFract="0.16920559"
                           y3="3.6925"
                           yFract="0.41627941"
                           z3="10.49411"
                           zFract="0.39399469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.5077"
                           xFract="0.16534403"
                           y3="1.41018"
                           yFract="0.15897871"
                           z3="10.51181"
                           zFract="0.39465922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28031"
                           xFract="0.08333322"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.56062"
                           xFract="0.08333333"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84093"
                           xFract="0.33333332"
                           y3="0.73919"
                           yFract="0.08333367"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.12124"
                           xFract="0.33333343"
                           y3="2.95675"
                           yFract="0.33333355"
                           z3="8.36295"
                           zFract="0.31398164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.84093"
                           xFract="0.25000022"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.56062"
                           xFract="0.25000011"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28031"
                           xFract="0.00000011"
                           y3="2.21756"
                           yFract="0.24999988"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.27221"
                           zFract="0.23548614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="6.44847"
                           xFract="0.40809687"
                           y3="3.92924"
                           yFract="0.44296864"
                           z3="4.14293"
                           zFract="0.15554367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.09055"
                           xFract="0.40456785"
                           y3="1.63986"
                           yFract="0.18487203"
                           z3="4.16675"
                           zFract="0.15643798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78518"
                           xFract="0.14556387"
                           y3="3.97375"
                           yFract="0.44798654"
                           z3="4.06101"
                           zFract="0.15246804"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49044"
                           xFract="0.14717738"
                           y3="1.70257"
                           yFract="0.19194173"
                           z3="4.12426"
                           zFract="0.15484272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.12094"
                           xFract="0.05740569"
                           y3="0.92312"
                           yFract="0.10406929"
                           z3="1.97764"
                           zFract="0.07424924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.39833"
                           xFract="0.05744934"
                           y3="3.13485"
                           yFract="0.35341192"
                           z3="1.9358"
                           zFract="0.07267838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7922"
                           xFract="0.31301692"
                           y3="1.01521"
                           yFract="0.11445119"
                           z3="1.96083"
                           zFract="0.07361812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.00967"
                           xFract="0.31439738"
                           y3="3.09944"
                           yFract="0.34941992"
                           z3="1.94203"
                           zFract="0.07291228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.76526"
                           xFract="0.23779062"
                           y3="2.3031"
                           yFract="0.25964336"
                           z3="26.46216"
                           zFract="0.99350497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.45474"
                           xFract="0.22627587"
                           y3="0.23749"
                           yFract="0.02677378"
                           z3="26.53354"
                           zFract="0.99618489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.45035"
                           xFract="0.98455171"
                           y3="2.36616"
                           yFract="0.26675252"
                           z3="26.46576"
                           zFract="0.99364013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70333"
                           xFract="0.10149974"
                           y3="2.88165"
                           yFract="0.32486705"
                           z3="14.99347"
                           zFract="0.5629203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38325"
                           xFract="0.10047014"
                           y3="0.61347"
                           yFract="0.06916044"
                           z3="14.84492"
                           zFract="0.55734308"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="12.57575"
                           xFract="0.96701498"
                           y3="4.62652"
                           yFract="0.52157753"
                           z3="26.46149"
                           zFract="0.99347982"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.4766"
                           xFract="0.34610717"
                           y3="5.07769"
                           yFract="0.57244084"
                           z3="14.84091"
                           zFract="0.55719253"/>
                     <atom elementType="Cu"
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                           xFract="0.3527149"
                           y3="7.29915"
                           yFract="0.8228804"
                           z3="14.63112"
                           zFract="0.5493161"/>
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                           xFract="0.2615881"
                           y3="6.58382"
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                           y3="4.40714"
                           yFract="0.4968454"
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                           xFract="0.0132519"
                           y3="6.66349"
                           yFract="0.75121833"
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                     <atom elementType="Cu"
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                           xFract="0.00675771"
                           y3="4.41646"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.08333344"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.31079"
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                     <atom elementType="Cu"
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                           y3="7.48063"
                           yFract="0.84333981"
                           z3="2.15606"
                           zFract="0.0809479"/>
                     <atom elementType="Cu"
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                           y3="5.28219"
                           yFract="0.59549545"
                           z3="2.09659"
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                     <atom elementType="Cu"
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                           y3="7.59896"
                           yFract="0.85667992"
                           z3="2.06242"
                           zFract="0.07743225"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.20930974"
                           y3="6.92926"
                           yFract="0.7811803"
                           z3="0.01252"
                           zFract="0.00047006"/>
                     <atom elementType="Cu"
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                           xFract="0.22520077"
                           y3="4.66917"
                           yFract="0.52638574"
                           z3="0.00793"
                           zFract="0.00029773"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="13.75997"
                           xFract="0.96339215"
                           y3="6.74192"
                           yFract="0.76006025"
                           z3="0.03227"
                           zFract="0.00121156"/>
                     <atom elementType="Cu"
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                           x3="5.20424"
                           xFract="0.0998861"
                           y3="7.24198"
                           yFract="0.81643525"
                           z3="14.67259"
                           zFract="0.55087306"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="3.97969"
                           xFract="0.10158262"
                           y3="5.0909"
                           yFract="0.57393009"
                           z3="14.74995"
                           zFract="0.55377749"/>
                     <atom elementType="Cu"
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                           x3="4.98839"
                           xFract="0.47688456"
                           y3="0.17998"
                           yFract="0.02029031"
                           z3="26.53162"
                           zFract="0.9961128"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="9.19138"
                           xFract="0.85748244"
                           y3="0.70778"
                           yFract="0.07979262"
                           z3="14.68723"
                           zFract="0.55142271"/>
                     <atom elementType="Cu"
                           id="a67"
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